Molecule SMILES: O=CC12CC1N1CC1C2
Rotational constants A, B, C (GHz): 3.6421, 1.34619, 1.15402
Dipole moment mu (Debye): 2.7636
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1075.7183
Zero-point vibrational energy (Hartree): 0.148724
Internal energy at 0 K (Hartree): -401.921997
Internal energy at 298.15 K (Hartree): -401.914635
Enthalpy at 298.15 K (Hartree): -401.913691
Free energy at 298.15 K (Hartree): -401.953719
Heat capacity at 298.15 K (cal/mol K): 29.296
Atomization energy at 0 K (kcal/mol): -1784.444833264
Atomization energy at 298.15 K (kcal/mol): -1795.823453961
Atomization enthalpy at 298.15 K (kcal/mol): -1805.899365974
Atomization free energy at 298.15 K (kcal/mol): -1661.4731495521