Molecule SMILES: N=C1OC2(CC2)C11CO1
Rotational constants A, B, C (GHz): 2.45399, 1.71988, 1.18967
Dipole moment mu (Debye): 2.9351
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1043.5509
Zero-point vibrational energy (Hartree): 0.123162
Internal energy at 0 K (Hartree): -437.834964
Internal energy at 298.15 K (Hartree): -437.827208
Enthalpy at 298.15 K (Hartree): -437.826264
Free energy at 298.15 K (Hartree): -437.867254
Heat capacity at 298.15 K (cal/mol K): 29.658
Atomization energy at 0 K (kcal/mol): -1593.4976096181
Atomization energy at 298.15 K (kcal/mol): -1602.851258772
Atomization enthalpy at 298.15 K (kcal/mol): -1611.741178775
Atomization free energy at 298.15 K (kcal/mol): -1483.997289118