Molecule SMILES: OC1C2CC3C=CC1N23
Rotational constants A, B, C (GHz): 2.54487, 2.08391, 1.68567
Dipole moment mu (Debye): 1.6453
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 880.3078
Zero-point vibrational energy (Hartree): 0.150786
Internal energy at 0 K (Hartree): -401.910818
Internal energy at 298.15 K (Hartree): -401.904162
Enthalpy at 298.15 K (Hartree): -401.903218
Free energy at 298.15 K (Hartree): -401.941557
Heat capacity at 298.15 K (cal/mol K): 27.771
Atomization energy at 0 K (kcal/mol): -1777.4299101531
Atomization energy at 298.15 K (kcal/mol): -1789.2515522041
Atomization enthalpy at 298.15 K (kcal/mol): -1799.327464217
Atomization free energy at 298.15 K (kcal/mol): -1653.8413850941