Molecule SMILES: N=C1OC2CC1C2C=O
Rotational constants A, B, C (GHz): 3.99503, 1.22022, 1.15177
Dipole moment mu (Debye): 2.5899
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1071.6326
Zero-point vibrational energy (Hartree): 0.125292
Internal energy at 0 K (Hartree): -437.878336
Internal energy at 298.15 K (Hartree): -437.871124
Enthalpy at 298.15 K (Hartree): -437.870179
Free energy at 298.15 K (Hartree): -437.910335
Heat capacity at 298.15 K (cal/mol K): 27.638
Atomization energy at 0 K (kcal/mol): -1620.713929966
Atomization energy at 298.15 K (kcal/mol): -1630.4089440161
Atomization enthalpy at 298.15 K (kcal/mol): -1639.29823651
Atomization free energy at 298.15 K (kcal/mol): -1511.031004347