Molecule SMILES: OC12CC1C1NC1C=C2
Rotational constants A, B, C (GHz): 3.14402, 1.61037, 1.27477
Dipole moment mu (Debye): 0.642
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1005.3276
Zero-point vibrational energy (Hartree): 0.149418
Internal energy at 0 K (Hartree): -401.91512
Internal energy at 298.15 K (Hartree): -401.907762
Enthalpy at 298.15 K (Hartree): -401.906818
Free energy at 298.15 K (Hartree): -401.946413
Heat capacity at 298.15 K (cal/mol K): 30.374
Atomization energy at 0 K (kcal/mol): -1780.1294538711
Atomization energy at 298.15 K (kcal/mol): -1791.5105846041
Atomization enthalpy at 298.15 K (kcal/mol): -1801.586496617
Atomization free energy at 298.15 K (kcal/mol): -1656.8885687981