Molecule SMILES: N=C1OC2CCCOC12
Rotational constants A, B, C (GHz): 2.53668, 1.73736, 1.41948
Dipole moment mu (Debye): 2.8026
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 981.3895
Zero-point vibrational energy (Hartree): 0.150226
Internal energy at 0 K (Hartree): -439.086926
Internal energy at 298.15 K (Hartree): -439.079425
Enthalpy at 298.15 K (Hartree): -439.078481
Free energy at 298.15 K (Hartree): -439.119324
Heat capacity at 298.15 K (cal/mol K): 28.836
Atomization energy at 0 K (kcal/mol): -1751.2634123621
Atomization energy at 298.15 K (kcal/mol): -1762.5541817991
Atomization enthalpy at 298.15 K (kcal/mol): -1772.630093812
Atomization free energy at 298.15 K (kcal/mol): -1628.459901062