Molecule SMILES: N=COC12CC(C1)OC2
Rotational constants A, B, C (GHz): 4.21154, 1.06844, 1.02547
Dipole moment mu (Debye): 2.5275
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1201.7556
Zero-point vibrational energy (Hartree): 0.148517
Internal energy at 0 K (Hartree): -439.053117
Internal energy at 298.15 K (Hartree): -439.045386
Enthalpy at 298.15 K (Hartree): -439.044442
Free energy at 298.15 K (Hartree): -439.08598
Heat capacity at 298.15 K (cal/mol K): 29.659
Atomization energy at 0 K (kcal/mol): -1730.047960581
Atomization energy at 298.15 K (kcal/mol): -1741.1944029481
Atomization enthalpy at 298.15 K (kcal/mol): -1751.270314961
Atomization free energy at 298.15 K (kcal/mol): -1607.5362409661