Molecule SMILES: CN=C1OC2CCC1O2
Rotational constants A, B, C (GHz): 3.52865, 1.32769, 1.25567
Dipole moment mu (Debye): 2.1932
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1080.5859
Zero-point vibrational energy (Hartree): 0.149685
Internal energy at 0 K (Hartree): -439.105279
Internal energy at 298.15 K (Hartree): -439.097625
Enthalpy at 298.15 K (Hartree): -439.09668
Free energy at 298.15 K (Hartree): -439.138025
Heat capacity at 298.15 K (cal/mol K): 28.954
Atomization energy at 0 K (kcal/mol): -1762.780085039
Atomization energy at 298.15 K (kcal/mol): -1773.974845599
Atomization enthalpy at 298.15 K (kcal/mol): -1784.050130103
Atomization free energy at 298.15 K (kcal/mol): -1640.194946871