Molecule SMILES: CC1(CC1)C(O)C(N)=O
Rotational constants A, B, C (GHz): 2.50274, 1.292, 1.10016
Dipole moment mu (Debye): 3.9141
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1195.3816
Zero-point vibrational energy (Hartree): 0.169464
Internal energy at 0 K (Hartree): -440.312623
Internal energy at 298.15 K (Hartree): -440.302797
Enthalpy at 298.15 K (Hartree): -440.301852
Free energy at 298.15 K (Hartree): -440.347152
Heat capacity at 298.15 K (cal/mol K): 37.084
Atomization energy at 0 K (kcal/mol): -1892.5476912211
Atomization energy at 298.15 K (kcal/mol): -1904.156607721
Atomization enthalpy at 298.15 K (kcal/mol): -1915.417884235
Atomization free energy at 298.15 K (kcal/mol): -1757.710439828