Molecule SMILES: O=CC1C2C=CCN12
Rotational constants A, B, C (GHz): 3.31993, 2.27971, 1.99028
Dipole moment mu (Debye): 1.6918
Isotropic polarizability alpha (Bohr^3): 67.22
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 740.9412
Zero-point vibrational energy (Hartree): 0.119534
Internal energy at 0 K (Hartree): -362.643114
Internal energy at 298.15 K (Hartree): -362.636588
Enthalpy at 298.15 K (Hartree): -362.635644
Free energy at 298.15 K (Hartree): -362.673647
Heat capacity at 298.15 K (cal/mol K): 24.968
Atomization energy at 0 K (kcal/mol): -1513.6339116791
Atomization energy at 298.15 K (kcal/mol): -1522.8708441591
Atomization enthalpy at 298.15 K (kcal/mol): -1531.168395666
Atomization free energy at 298.15 K (kcal/mol): -1412.414199943