Molecule SMILES: O=C1C=CNC2CC12
Rotational constants A, B, C (GHz): 3.40599, 2.32175, 1.54545
Dipole moment mu (Debye): 5.5214
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.1852
Electronic spatial extent r2 (Bohr^2): 801.776
Zero-point vibrational energy (Hartree): 0.121533
Internal energy at 0 K (Hartree): -362.684816
Internal energy at 298.15 K (Hartree): -362.678368
Enthalpy at 298.15 K (Hartree): -362.677424
Free energy at 298.15 K (Hartree): -362.715206
Heat capacity at 298.15 K (cal/mol K): 25.461
Atomization energy at 0 K (kcal/mol): -1539.8022919971
Atomization energy at 298.15 K (kcal/mol): -1549.088170179
Atomization enthalpy at 298.15 K (kcal/mol): -1557.385721686
Atomization free energy at 298.15 K (kcal/mol): -1438.492846474