Molecule SMILES: N=COC1C2C3OC2C13
Rotational constants A, B, C (GHz): 6.4954, 0.90257, 0.88906
Dipole moment mu (Debye): 3.4069
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1292.4277
Zero-point vibrational energy (Hartree): 0.123616
Internal energy at 0 K (Hartree): -437.775308
Internal energy at 298.15 K (Hartree): -437.76788
Enthalpy at 298.15 K (Hartree): -437.766936
Free energy at 298.15 K (Hartree): -437.808555
Heat capacity at 298.15 K (cal/mol K): 27.593
Atomization energy at 0 K (kcal/mol): -1556.062932714
Atomization energy at 298.15 K (kcal/mol): -1565.6224048201
Atomization enthalpy at 298.15 K (kcal/mol): -1574.512324823
Atomization free energy at 298.15 K (kcal/mol): -1447.1631383271