Molecule SMILES: N=C1OCC=CC11CC1
Rotational constants A, B, C (GHz): 2.63144, 1.74794, 1.15386
Dipole moment mu (Debye): 2.744
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1066.2044
Zero-point vibrational energy (Hartree): 0.149052
Internal energy at 0 K (Hartree): -401.95578
Internal energy at 298.15 K (Hartree): -401.947877
Enthalpy at 298.15 K (Hartree): -401.946933
Free energy at 298.15 K (Hartree): -401.989003
Heat capacity at 298.15 K (cal/mol K): 30.321
Atomization energy at 0 K (kcal/mol): -1805.643969811
Atomization energy at 298.15 K (kcal/mol): -1816.683108139
Atomization enthalpy at 298.15 K (kcal/mol): -1826.759020152
Atomization free energy at 298.15 K (kcal/mol): -1683.614177108