Molecule SMILES: N=C1CN2CC2CCO1
Rotational constants A, B, C (GHz): 2.69727, 1.58747, 1.09613
Dipole moment mu (Debye): 3.7862
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1109.2881
Zero-point vibrational energy (Hartree): 0.161801
Internal energy at 0 K (Hartree): -419.181081
Internal energy at 298.15 K (Hartree): -419.173361
Enthalpy at 298.15 K (Hartree): -419.172417
Free energy at 298.15 K (Hartree): -419.213352
Heat capacity at 298.15 K (cal/mol K): 30.282
Atomization energy at 0 K (kcal/mol): -1798.075583762
Atomization energy at 298.15 K (kcal/mol): -1810.117481472
Atomization enthalpy at 298.15 K (kcal/mol): -1820.78638949
Atomization free energy at 298.15 K (kcal/mol): -1668.454814686