Molecule SMILES: CC1CC1CCC(N)=O
Rotational constants A, B, C (GHz): 3.90275, 0.6817, 0.62117
Dipole moment mu (Debye): 3.3598
Isotropic polarizability alpha (Bohr^3): 83.59
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1841.2937
Zero-point vibrational energy (Hartree): 0.192868
Internal energy at 0 K (Hartree): -404.379603
Internal energy at 298.15 K (Hartree): -404.368884
Enthalpy at 298.15 K (Hartree): -404.36794
Free energy at 298.15 K (Hartree): -404.417071
Heat capacity at 298.15 K (cal/mol K): 38.208
Atomization energy at 0 K (kcal/mol): -2070.9114768901
Atomization energy at 298.15 K (kcal/mol): -2083.7377608501
Atomization enthalpy at 298.15 K (kcal/mol): -2096.185656883
Atomization free energy at 298.15 K (kcal/mol): -1924.8035363481