Molecule SMILES: CC(=O)N1C2CC1(C)C2
Rotational constants A, B, C (GHz): 2.66905, 1.52692, 1.16444
Dipole moment mu (Debye): 3.3051
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1129.0769
Zero-point vibrational energy (Hartree): 0.169488
Internal energy at 0 K (Hartree): -403.121455
Internal energy at 298.15 K (Hartree): -403.11242
Enthalpy at 298.15 K (Hartree): -403.111476
Free energy at 298.15 K (Hartree): -403.155312
Heat capacity at 298.15 K (cal/mol K): 33.878
Atomization energy at 0 K (kcal/mol): -1909.263903472
Atomization energy at 298.15 K (kcal/mol): -1921.3698071
Atomization enthalpy at 298.15 K (kcal/mol): -1932.631711123
Atomization free energy at 298.15 K (kcal/mol): -1774.260989703