Molecule SMILES: N=C1N2CC2COC1=O
Rotational constants A, B, C (GHz): 2.74738, 1.84377, 1.21493
Dipole moment mu (Debye): 4.7292
Isotropic polarizability alpha (Bohr^3): 67.12
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 972.6732
Zero-point vibrational energy (Hartree): 0.114678
Internal energy at 0 K (Hartree): -453.947847
Internal energy at 298.15 K (Hartree): -453.940753
Enthalpy at 298.15 K (Hartree): -453.939809
Free energy at 298.15 K (Hartree): -453.979527
Heat capacity at 298.15 K (cal/mol K): 27.095
Atomization energy at 0 K (kcal/mol): -1515.728536721
Atomization energy at 298.15 K (kcal/mol): -1524.60841658
Atomization enthalpy at 298.15 K (kcal/mol): -1532.905340578
Atomization free energy at 298.15 K (kcal/mol): -1412.222809698