Molecule SMILES: N=C1OCC1CN1CC1
Rotational constants A, B, C (GHz): 4.02443, 0.8732, 0.78703
Dipole moment mu (Debye): 2.1943
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1469.293
Zero-point vibrational energy (Hartree): 0.159865
Internal energy at 0 K (Hartree): -419.168527
Internal energy at 298.15 K (Hartree): -419.159965
Enthalpy at 298.15 K (Hartree): -419.159021
Free energy at 298.15 K (Hartree): -419.20283
Heat capacity at 298.15 K (cal/mol K): 31.323
Atomization energy at 0 K (kcal/mol): -1790.197835776
Atomization energy at 298.15 K (kcal/mol): -1801.711370908
Atomization enthalpy at 298.15 K (kcal/mol): -1812.380278926
Atomization free energy at 298.15 K (kcal/mol): -1661.852164988