Molecule SMILES: CC1C2NC2C11CO1
Rotational constants A, B, C (GHz): 3.07667, 2.16196, 1.60526
Dipole moment mu (Debye): 1.5821
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 848.7743
Zero-point vibrational energy (Hartree): 0.142004
Internal energy at 0 K (Hartree): -363.78978
Internal energy at 298.15 K (Hartree): -363.782561
Enthalpy at 298.15 K (Hartree): -363.781617
Free energy at 298.15 K (Hartree): -363.820943
Heat capacity at 298.15 K (cal/mol K): 28.014
Atomization energy at 0 K (kcal/mol): -1605.325526759
Atomization energy at 298.15 K (kcal/mol): -1615.90470099
Atomization enthalpy at 298.15 K (kcal/mol): -1625.388244507
Atomization free energy at 298.15 K (kcal/mol): -1491.130183921