Molecule SMILES: CC1C2N3CC1C23C=O
Rotational constants A, B, C (GHz): 3.60132, 1.22256, 1.15452
Dipole moment mu (Debye): 3.1015
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1129.6919
Zero-point vibrational energy (Hartree): 0.147616
Internal energy at 0 K (Hartree): -401.894388
Internal energy at 298.15 K (Hartree): -401.886479
Enthalpy at 298.15 K (Hartree): -401.885535
Free energy at 298.15 K (Hartree): -401.926973
Heat capacity at 298.15 K (cal/mol K): 30.046
Atomization energy at 0 K (kcal/mol): -1767.119937283
Atomization energy at 298.15 K (kcal/mol): -1778.1553105571
Atomization enthalpy at 298.15 K (kcal/mol): -1788.23122257
Atomization free energy at 298.15 K (kcal/mol): -1644.689793838