Molecule SMILES: N=COC1C2CC1OC2
Rotational constants A, B, C (GHz): 4.65217, 0.97771, 0.95653
Dipole moment mu (Debye): 1.8359
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1271.5747
Zero-point vibrational energy (Hartree): 0.148777
Internal energy at 0 K (Hartree): -439.048996
Internal energy at 298.15 K (Hartree): -439.041264
Enthalpy at 298.15 K (Hartree): -439.04032
Free energy at 298.15 K (Hartree): -439.082066
Heat capacity at 298.15 K (cal/mol K): 29.232
Atomization energy at 0 K (kcal/mol): -1727.461995992
Atomization energy at 298.15 K (kcal/mol): -1738.60781085
Atomization enthalpy at 298.15 K (kcal/mol): -1748.683722863
Atomization free energy at 298.15 K (kcal/mol): -1605.08017074