Molecule SMILES: CC12NC1C1(CC21)C=O
Rotational constants A, B, C (GHz): 2.99276, 1.30261, 1.17926
Dipole moment mu (Debye): 3.0754
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1121.1516
Zero-point vibrational energy (Hartree): 0.146559
Internal energy at 0 K (Hartree): -401.884628
Internal energy at 298.15 K (Hartree): -401.876486
Enthalpy at 298.15 K (Hartree): -401.875542
Free energy at 298.15 K (Hartree): -401.917149
Heat capacity at 298.15 K (cal/mol K): 31.624
Atomization energy at 0 K (kcal/mol): -1760.9954494431
Atomization energy at 298.15 K (kcal/mol): -1771.8846131201
Atomization enthalpy at 298.15 K (kcal/mol): -1781.960525133
Atomization free energy at 298.15 K (kcal/mol): -1638.525145422