Molecule SMILES: OC1C2C3C1N2CC3O
Rotational constants A, B, C (GHz): 3.69026, 1.34625, 1.16403
Dipole moment mu (Debye): 0.7065
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1068.7814
Zero-point vibrational energy (Hartree): 0.148755
Internal energy at 0 K (Hartree): -439.011137
Internal energy at 298.15 K (Hartree): -439.00365
Enthalpy at 298.15 K (Hartree): -439.002706
Free energy at 298.15 K (Hartree): -439.042801
Heat capacity at 298.15 K (cal/mol K): 30.011
Atomization energy at 0 K (kcal/mol): -1703.7051327611
Atomization energy at 298.15 K (kcal/mol): -1715.004687324
Atomization enthalpy at 298.15 K (kcal/mol): -1725.080599337
Atomization free energy at 298.15 K (kcal/mol): -1580.441029855