Molecule SMILES: CC1CC1(CO)N1CC1
Rotational constants A, B, C (GHz): 1.8432, 1.5447, 1.07481
Dipole moment mu (Debye): 2.8671
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1253.0318
Zero-point vibrational energy (Hartree): 0.193265
Internal energy at 0 K (Hartree): -404.295752
Internal energy at 298.15 K (Hartree): -404.2861
Enthalpy at 298.15 K (Hartree): -404.285155
Free energy at 298.15 K (Hartree): -404.330083
Heat capacity at 298.15 K (cal/mol K): 36.625
Atomization energy at 0 K (kcal/mol): -2018.2942197311
Atomization energy at 298.15 K (kcal/mol): -2031.790055794
Atomization enthalpy at 298.15 K (kcal/mol): -2044.237324318
Atomization free energy at 298.15 K (kcal/mol): -1870.2177834561