Molecule SMILES: O=C1CN2C3C4C3C1C24
Rotational constants A, B, C (GHz): 3.76641, 1.77279, 1.53465
Dipole moment mu (Debye): 2.5805
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 862.8906
Zero-point vibrational energy (Hartree): 0.12671
Internal energy at 0 K (Hartree): -400.69994
Internal energy at 298.15 K (Hartree): -400.693963
Enthalpy at 298.15 K (Hartree): -400.693019
Free energy at 298.15 K (Hartree): -400.730189
Heat capacity at 298.15 K (cal/mol K): 25.119
Atomization energy at 0 K (kcal/mol): -1645.4446871651
Atomization energy at 298.15 K (kcal/mol): -1655.9153023391
Atomization enthalpy at 298.15 K (kcal/mol): -1664.805222342
Atomization free energy at 298.15 K (kcal/mol): -1534.919644468