Molecule SMILES: O=C1NC2CC2C11CN1
Rotational constants A, B, C (GHz): 2.60098, 1.85606, 1.27543
Dipole moment mu (Debye): 3.2286
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 987.7394
Zero-point vibrational energy (Hartree): 0.13854
Internal energy at 0 K (Hartree): -418.011717
Internal energy at 298.15 K (Hartree): -418.004427
Enthalpy at 298.15 K (Hartree): -418.003483
Free energy at 298.15 K (Hartree): -418.043345
Heat capacity at 298.15 K (cal/mol K): 28.982
Atomization energy at 0 K (kcal/mol): -1692.1407694
Atomization energy at 298.15 K (kcal/mol): -1702.6753904921
Atomization enthalpy at 298.15 K (kcal/mol): -1712.1583065
Atomization free energy at 298.15 K (kcal/mol): -1575.487473809