Molecule SMILES: CC1C2C3C(C=O)C1N23
Rotational constants A, B, C (GHz): 2.52007, 1.716, 1.31787
Dipole moment mu (Debye): 1.6754
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1010.7846
Zero-point vibrational energy (Hartree): 0.147624
Internal energy at 0 K (Hartree): -401.894084
Internal energy at 298.15 K (Hartree): -401.886219
Enthalpy at 298.15 K (Hartree): -401.885275
Free energy at 298.15 K (Hartree): -401.926638
Heat capacity at 298.15 K (cal/mol K): 29.737
Atomization energy at 0 K (kcal/mol): -1766.9291745471
Atomization energy at 298.15 K (kcal/mol): -1777.9921582171
Atomization enthalpy at 298.15 K (kcal/mol): -1788.06807023
Atomization free energy at 298.15 K (kcal/mol): -1644.4795783231