Molecule SMILES: N=C1CCN2CC2CO1
Rotational constants A, B, C (GHz): 3.35091, 1.37993, 1.06426
Dipole moment mu (Debye): 3.0536
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1130.5852
Zero-point vibrational energy (Hartree): 0.161915
Internal energy at 0 K (Hartree): -419.18479
Internal energy at 298.15 K (Hartree): -419.17714
Enthalpy at 298.15 K (Hartree): -419.176196
Free energy at 298.15 K (Hartree): -419.216962
Heat capacity at 298.15 K (cal/mol K): 30.213
Atomization energy at 0 K (kcal/mol): -1800.403014643
Atomization energy at 298.15 K (kcal/mol): -1812.488837983
Atomization enthalpy at 298.15 K (kcal/mol): -1823.157746001
Atomization free energy at 298.15 K (kcal/mol): -1670.720122176