Molecule SMILES: CC1OC(=N)COC1=N
Rotational constants A, B, C (GHz): 2.75875, 1.46581, 1.15121
Dipole moment mu (Debye): 1.7744
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1088.1419
Zero-point vibrational energy (Hartree): 0.136849
Internal energy at 0 K (Hartree): -455.164844
Internal energy at 298.15 K (Hartree): -455.156573
Enthalpy at 298.15 K (Hartree): -455.155628
Free energy at 298.15 K (Hartree): -455.197974
Heat capacity at 298.15 K (cal/mol K): 30.797
Atomization energy at 0 K (kcal/mol): -1651.5534872801
Atomization energy at 298.15 K (kcal/mol): -1661.471894534
Atomization enthalpy at 298.15 K (kcal/mol): -1670.954183033
Atomization free energy at 298.15 K (kcal/mol): -1535.586686535