Molecule SMILES: CC1CCC1CC(N)=O
Rotational constants A, B, C (GHz): 3.18266, 0.90049, 0.80426
Dipole moment mu (Debye): 3.3028
Isotropic polarizability alpha (Bohr^3): 82.51
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1514.5927
Zero-point vibrational energy (Hartree): 0.19345
Internal energy at 0 K (Hartree): -404.381309
Internal energy at 298.15 K (Hartree): -404.371008
Enthalpy at 298.15 K (Hartree): -404.370064
Free energy at 298.15 K (Hartree): -404.418188
Heat capacity at 298.15 K (cal/mol K): 37.223
Atomization energy at 0 K (kcal/mol): -2071.9820072441
Atomization energy at 298.15 K (kcal/mol): -2085.0705899661
Atomization enthalpy at 298.15 K (kcal/mol): -2097.518485999
Atomization free energy at 298.15 K (kcal/mol): -1925.5044639011