Molecule SMILES: N=C1CNC2CC(C2)O1
Rotational constants A, B, C (GHz): 2.78614, 1.68422, 1.31845
Dipole moment mu (Debye): 2.93
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1010.0108
Zero-point vibrational energy (Hartree): 0.162823
Internal energy at 0 K (Hartree): -419.191123
Internal energy at 298.15 K (Hartree): -419.183813
Enthalpy at 298.15 K (Hartree): -419.182869
Free energy at 298.15 K (Hartree): -419.222771
Heat capacity at 298.15 K (cal/mol K): 29.753
Atomization energy at 0 K (kcal/mol): -1804.37702914
Atomization energy at 298.15 K (kcal/mol): -1816.67620554
Atomization enthalpy at 298.15 K (kcal/mol): -1827.345113558
Atomization free energy at 298.15 K (kcal/mol): -1674.365321957