Molecule SMILES: OC1COCOC(=N)C1
Rotational constants A, B, C (GHz): 2.41457, 1.53179, 1.06033
Dipole moment mu (Debye): 2.5253
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1130.5044
Zero-point vibrational energy (Hartree): 0.148481
Internal energy at 0 K (Hartree): -476.218516
Internal energy at 298.15 K (Hartree): -476.210105
Enthalpy at 298.15 K (Hartree): -476.209161
Free energy at 298.15 K (Hartree): -476.251583
Heat capacity at 298.15 K (cal/mol K): 31.616
Atomization energy at 0 K (kcal/mol): -1697.1614689091
Atomization energy at 298.15 K (kcal/mol): -1707.880577647
Atomization enthalpy at 298.15 K (kcal/mol): -1717.95648966
Atomization free energy at 298.15 K (kcal/mol): -1574.521737458