Molecule SMILES: CC1CC(C=O)=C(C)N1
Rotational constants A, B, C (GHz): 2.22067, 1.35994, 0.93274
Dipole moment mu (Debye): 5.5088
Isotropic polarizability alpha (Bohr^3): 87.72
HOMO energy (Hartree): -0.2022
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.1779
Electronic spatial extent r2 (Bohr^2): 1301.7148
Zero-point vibrational energy (Hartree): 0.170536
Internal energy at 0 K (Hartree): -403.193928
Internal energy at 298.15 K (Hartree): -403.184482
Enthalpy at 298.15 K (Hartree): -403.183538
Free energy at 298.15 K (Hartree): -403.228253
Heat capacity at 298.15 K (cal/mol K): 34.774
Atomization energy at 0 K (kcal/mol): -1954.7413632291
Atomization energy at 298.15 K (kcal/mol): -1966.5893606581
Atomization enthalpy at 298.15 K (kcal/mol): -1977.851264681
Atomization free energy at 298.15 K (kcal/mol): -1820.0321236721