Molecule SMILES: CC1CC1NC(C)=O
Rotational constants A, B, C (GHz): 3.76911, 1.31394, 1.17943
Dipole moment mu (Debye): 3.2889
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1110.6048
Zero-point vibrational energy (Hartree): 0.16406
Internal energy at 0 K (Hartree): -365.089093
Internal energy at 298.15 K (Hartree): -365.079761
Enthalpy at 298.15 K (Hartree): -365.078816
Free energy at 298.15 K (Hartree): -365.123944
Heat capacity at 298.15 K (cal/mol K): 33.029
Atomization energy at 0 K (kcal/mol): -1792.804508162
Atomization energy at 298.15 K (kcal/mol): -1803.8348613641
Atomization enthalpy at 298.15 K (kcal/mol): -1814.503769382
Atomization free energy at 298.15 K (kcal/mol): -1667.552456744