Molecule SMILES: OC1CCC2NC12
Rotational constants A, B, C (GHz): 4.35577, 2.79812, 2.06187
Dipole moment mu (Debye): 2.3021
Isotropic polarizability alpha (Bohr^3): 59.15
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 662.9162
Zero-point vibrational energy (Hartree): 0.13951
Internal energy at 0 K (Hartree): -325.761942
Internal energy at 298.15 K (Hartree): -325.755815
Enthalpy at 298.15 K (Hartree): -325.754871
Free energy at 298.15 K (Hartree): -325.79173
Heat capacity at 298.15 K (cal/mol K): 24.159
Atomization energy at 0 K (kcal/mol): -1491.704982165
Atomization energy at 298.15 K (kcal/mol): -1502.080215971
Atomization enthalpy at 298.15 K (kcal/mol): -1510.971390992
Atomization free energy at 298.15 K (kcal/mol): -1385.773932857