Molecule SMILES: O=CC12C3C4CC1N2C34
Rotational constants A, B, C (GHz): 3.99172, 1.49687, 1.36214
Dipole moment mu (Debye): 4.1594
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 949.4049
Zero-point vibrational energy (Hartree): 0.125327
Internal energy at 0 K (Hartree): -400.69865
Internal energy at 298.15 K (Hartree): -400.691995
Enthalpy at 298.15 K (Hartree): -400.691051
Free energy at 298.15 K (Hartree): -400.729826
Heat capacity at 298.15 K (cal/mol K): 26.325
Atomization energy at 0 K (kcal/mol): -1644.6352005551
Atomization energy at 298.15 K (kcal/mol): -1654.6803646271
Atomization enthalpy at 298.15 K (kcal/mol): -1663.57028463
Atomization free energy at 298.15 K (kcal/mol): -1534.6918587011