Molecule SMILES: CC12CC1CN2C(N)=O
Rotational constants A, B, C (GHz): 2.68302, 1.4865, 1.15906
Dipole moment mu (Debye): 3.3091
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1115.9646
Zero-point vibrational energy (Hartree): 0.159567
Internal energy at 0 K (Hartree): -419.216339
Internal energy at 298.15 K (Hartree): -419.207543
Enthalpy at 298.15 K (Hartree): -419.206598
Free energy at 298.15 K (Hartree): -419.249641
Heat capacity at 298.15 K (cal/mol K): 33.631
Atomization energy at 0 K (kcal/mol): -1820.2002960841
Atomization energy at 298.15 K (kcal/mol): -1831.5669941101
Atomization enthalpy at 298.15 K (kcal/mol): -1842.235274619
Atomization free energy at 298.15 K (kcal/mol): -1691.2264887871