Molecule SMILES: CC1CC=C(C)N1C=O
Rotational constants A, B, C (GHz): 2.28514, 1.56547, 1.05043
Dipole moment mu (Debye): 3.463
Isotropic polarizability alpha (Bohr^3): 84.32
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1194.2533
Zero-point vibrational energy (Hartree): 0.170895
Internal energy at 0 K (Hartree): -403.200527
Internal energy at 298.15 K (Hartree): -403.191402
Enthalpy at 298.15 K (Hartree): -403.190458
Free energy at 298.15 K (Hartree): -403.23438
Heat capacity at 298.15 K (cal/mol K): 34.028
Atomization energy at 0 K (kcal/mol): -1958.8822951201
Atomization energy at 298.15 K (kcal/mol): -1970.9317229381
Atomization enthalpy at 298.15 K (kcal/mol): -1982.193626961
Atomization free energy at 298.15 K (kcal/mol): -1823.8768713151