Molecule SMILES: O=CC1C2C3CC1N23
Rotational constants A, B, C (GHz): 4.54558, 1.90742, 1.6897
Dipole moment mu (Debye): 1.3824
Isotropic polarizability alpha (Bohr^3): 63.7
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 779.3801
Zero-point vibrational energy (Hartree): 0.119771
Internal energy at 0 K (Hartree): -362.604275
Internal energy at 298.15 K (Hartree): -362.597946
Enthalpy at 298.15 K (Hartree): -362.597002
Free energy at 298.15 K (Hartree): -362.635011
Heat capacity at 298.15 K (cal/mol K): 23.967
Atomization energy at 0 K (kcal/mol): -1489.262089628
Atomization energy at 298.15 K (kcal/mol): -1498.622641381
Atomization enthalpy at 298.15 K (kcal/mol): -1506.9201928879
Atomization free energy at 298.15 K (kcal/mol): -1388.169762219