Molecule SMILES: CC(C1CC1)C(N)=O
Rotational constants A, B, C (GHz): 3.05332, 1.47231, 1.22678
Dipole moment mu (Debye): 3.3078
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1068.5327
Zero-point vibrational energy (Hartree): 0.164502
Internal energy at 0 K (Hartree): -365.090448
Internal energy at 298.15 K (Hartree): -365.081149
Enthalpy at 298.15 K (Hartree): -365.080205
Free energy at 298.15 K (Hartree): -365.125061
Heat capacity at 298.15 K (cal/mol K): 33.386
Atomization energy at 0 K (kcal/mol): -1793.654782857
Atomization energy at 298.15 K (kcal/mol): -1804.7058438561
Atomization enthalpy at 298.15 K (kcal/mol): -1815.375379383
Atomization free energy at 298.15 K (kcal/mol): -1668.2533842971