Molecule SMILES: OC1(CC2NC12)C1CC1
Rotational constants A, B, C (GHz): 3.72802, 1.18135, 1.14632
Dipole moment mu (Debye): 2.5747
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1163.019
Zero-point vibrational energy (Hartree): 0.171681
Internal energy at 0 K (Hartree): -403.088124
Internal energy at 298.15 K (Hartree): -403.080039
Enthalpy at 298.15 K (Hartree): -403.079095
Free energy at 298.15 K (Hartree): -403.120641
Heat capacity at 298.15 K (cal/mol K): 32.57
Atomization energy at 0 K (kcal/mol): -1888.348400993
Atomization energy at 298.15 K (kcal/mol): -1901.0504381711
Atomization enthalpy at 298.15 K (kcal/mol): -1912.312342194
Atomization free energy at 298.15 K (kcal/mol): -1752.504625164