Molecule SMILES: OC12CC1C1CN1C2
Rotational constants A, B, C (GHz): 4.22626, 1.95389, 1.67239
Dipole moment mu (Debye): 2.2485
Isotropic polarizability alpha (Bohr^3): 66.59
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 809.5858
Zero-point vibrational energy (Hartree): 0.143585
Internal energy at 0 K (Hartree): -363.815676
Internal energy at 298.15 K (Hartree): -363.809023
Enthalpy at 298.15 K (Hartree): -363.808079
Free energy at 298.15 K (Hartree): -363.845954
Heat capacity at 298.15 K (cal/mol K): 27.244
Atomization energy at 0 K (kcal/mol): -1621.5754998231
Atomization energy at 298.15 K (kcal/mol): -1632.509844148
Atomization enthalpy at 298.15 K (kcal/mol): -1641.993387665
Atomization free energy at 298.15 K (kcal/mol): -1506.8248115201