Molecule SMILES: N=C1OC(C=O)C2CC12
Rotational constants A, B, C (GHz): 2.87924, 1.49384, 1.19022
Dipole moment mu (Debye): 4.0303
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1041.5511
Zero-point vibrational energy (Hartree): 0.124639
Internal energy at 0 K (Hartree): -437.89496
Internal energy at 298.15 K (Hartree): -437.887345
Enthalpy at 298.15 K (Hartree): -437.8864
Free energy at 298.15 K (Hartree): -437.92762
Heat capacity at 298.15 K (cal/mol K): 28.453
Atomization energy at 0 K (kcal/mol): -1631.1456395821
Atomization energy at 298.15 K (kcal/mol): -1640.587767505
Atomization enthalpy at 298.15 K (kcal/mol): -1649.477059999
Atomization free energy at 298.15 K (kcal/mol): -1521.877497412