Molecule SMILES: CC1CC2CC1NC2=O
Rotational constants A, B, C (GHz): 2.52861, 1.60694, 1.45565
Dipole moment mu (Debye): 3.88
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1022.0799
Zero-point vibrational energy (Hartree): 0.174516
Internal energy at 0 K (Hartree): -403.207759
Internal energy at 298.15 K (Hartree): -403.200233
Enthalpy at 298.15 K (Hartree): -403.199289
Free energy at 298.15 K (Hartree): -403.23944
Heat capacity at 298.15 K (cal/mol K): 30.758
Atomization energy at 0 K (kcal/mol): -1963.4204402081
Atomization energy at 298.15 K (kcal/mol): -1976.4732549171
Atomization enthalpy at 298.15 K (kcal/mol): -1987.73515894
Atomization free energy at 298.15 K (kcal/mol): -1827.0520668551