Molecule SMILES: N=C1OC(=O)C2CC12
Rotational constants A, B, C (GHz): 3.56853, 2.24767, 1.51795
Dipole moment mu (Debye): 2.8373
Isotropic polarizability alpha (Bohr^3): 60.07
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 786.3329
Zero-point vibrational energy (Hartree): 0.097232
Internal energy at 0 K (Hartree): -398.642158
Internal energy at 298.15 K (Hartree): -398.636063
Enthalpy at 298.15 K (Hartree): -398.635119
Free energy at 298.15 K (Hartree): -398.672436
Heat capacity at 298.15 K (cal/mol K): 23.403
Atomization energy at 0 K (kcal/mol): -1376.700780226
Atomization energy at 298.15 K (kcal/mol): -1384.430436088
Atomization enthalpy at 298.15 K (kcal/mol): -1391.541995585
Atomization free energy at 298.15 K (kcal/mol): -1288.435991795