Molecule SMILES: CC1CC1N1CC1CO
Rotational constants A, B, C (GHz): 2.81892, 1.08771, 0.86887
Dipole moment mu (Debye): 1.6558
Isotropic polarizability alpha (Bohr^3): 84
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1404.5314
Zero-point vibrational energy (Hartree): 0.19321
Internal energy at 0 K (Hartree): -404.296103
Internal energy at 298.15 K (Hartree): -404.286345
Enthalpy at 298.15 K (Hartree): -404.2854
Free energy at 298.15 K (Hartree): -404.331205
Heat capacity at 298.15 K (cal/mol K): 36.52
Atomization energy at 0 K (kcal/mol): -2018.5144753901
Atomization energy at 298.15 K (kcal/mol): -2031.943795499
Atomization enthalpy at 298.15 K (kcal/mol): -2044.391064023
Atomization free energy at 298.15 K (kcal/mol): -1870.921848554