Molecule SMILES: CC1C(=N)OC11COC1
Rotational constants A, B, C (GHz): 3.11789, 1.27741, 1.06348
Dipole moment mu (Debye): 1.0124
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1159.595
Zero-point vibrational energy (Hartree): 0.14704
Internal energy at 0 K (Hartree): -439.065056
Internal energy at 298.15 K (Hartree): -439.05659
Enthalpy at 298.15 K (Hartree): -439.055646
Free energy at 298.15 K (Hartree): -439.098609
Heat capacity at 298.15 K (cal/mol K): 31.218
Atomization energy at 0 K (kcal/mol): -1737.5397905321
Atomization energy at 298.15 K (kcal/mol): -1748.225013784
Atomization enthalpy at 298.15 K (kcal/mol): -1758.3009257971
Atomization free energy at 298.15 K (kcal/mol): -1615.461052127