Molecule SMILES: O=CC1=CC2C3C1CN23
Rotational constants A, B, C (GHz): 4.0169, 1.37737, 1.1858
Dipole moment mu (Debye): 2.3119
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0661
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 1021.3589
Zero-point vibrational energy (Hartree): 0.125893
Internal energy at 0 K (Hartree): -400.713663
Internal energy at 298.15 K (Hartree): -400.706943
Enthalpy at 298.15 K (Hartree): -400.705999
Free energy at 298.15 K (Hartree): -400.744927
Heat capacity at 298.15 K (cal/mol K): 26.551
Atomization energy at 0 K (kcal/mol): -1654.0559931721
Atomization energy at 298.15 K (kcal/mol): -1664.0603691591
Atomization enthalpy at 298.15 K (kcal/mol): -1672.950289162
Atomization free energy at 298.15 K (kcal/mol): -1544.16787211