Molecule SMILES: N=C1OCC(O1)C1CC1
Rotational constants A, B, C (GHz): 4.46016, 0.99907, 0.85165
Dipole moment mu (Debye): 4.5106
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1341.3457
Zero-point vibrational energy (Hartree): 0.148938
Internal energy at 0 K (Hartree): -439.093791
Internal energy at 298.15 K (Hartree): -439.085753
Enthalpy at 298.15 K (Hartree): -439.084808
Free energy at 298.15 K (Hartree): -439.127217
Heat capacity at 298.15 K (cal/mol K): 29.971
Atomization energy at 0 K (kcal/mol): -1755.571261647
Atomization energy at 298.15 K (kcal/mol): -1766.525058751
Atomization enthalpy at 298.15 K (kcal/mol): -1776.600343255
Atomization free energy at 298.15 K (kcal/mol): -1633.412829599