Molecule SMILES: CCC1CC2NC2C1O
Rotational constants A, B, C (GHz): 2.89698, 1.24356, 1.00038
Dipole moment mu (Debye): 2.8301
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1271.4377
Zero-point vibrational energy (Hartree): 0.196031
Internal energy at 0 K (Hartree): -404.337754
Internal energy at 298.15 K (Hartree): -404.329016
Enthalpy at 298.15 K (Hartree): -404.328071
Free energy at 298.15 K (Hartree): -404.371302
Heat capacity at 298.15 K (cal/mol K): 34.245
Atomization energy at 0 K (kcal/mol): -2044.6508527491
Atomization energy at 298.15 K (kcal/mol): -2058.7202320381
Atomization enthalpy at 298.15 K (kcal/mol): -2071.167500562
Atomization free energy at 298.15 K (kcal/mol): -1896.0830769271