Molecule SMILES: O=CNC1C2CCC1O2
Rotational constants A, B, C (GHz): 3.72925, 1.08875, 1.01834
Dipole moment mu (Debye): 4.0404
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1206.761
Zero-point vibrational energy (Hartree): 0.149568
Internal energy at 0 K (Hartree): -439.088391
Internal energy at 298.15 K (Hartree): -439.080681
Enthalpy at 298.15 K (Hartree): -439.079737
Free energy at 298.15 K (Hartree): -439.121592
Heat capacity at 298.15 K (cal/mol K): 29.369
Atomization energy at 0 K (kcal/mol): -1752.182713047
Atomization energy at 298.15 K (kcal/mol): -1763.342333103
Atomization enthalpy at 298.15 K (kcal/mol): -1773.418245116
Atomization free energy at 298.15 K (kcal/mol): -1629.883091474