Molecule SMILES: CC1CCC(O1)C1CN1
Rotational constants A, B, C (GHz): 3.36175, 1.13202, 1.03032
Dipole moment mu (Debye): 2.2986
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1276.2245
Zero-point vibrational energy (Hartree): 0.195734
Internal energy at 0 K (Hartree): -404.334882
Internal energy at 298.15 K (Hartree): -404.325912
Enthalpy at 298.15 K (Hartree): -404.324968
Free energy at 298.15 K (Hartree): -404.36992
Heat capacity at 298.15 K (cal/mol K): 33.723
Atomization energy at 0 K (kcal/mol): -2042.8486469011
Atomization energy at 298.15 K (kcal/mol): -2056.7724441021
Atomization enthalpy at 298.15 K (kcal/mol): -2069.220340135
Atomization free energy at 298.15 K (kcal/mol): -1895.215859489