Molecule SMILES: CC1=NC2CC(O1)C2O
Rotational constants A, B, C (GHz): 2.67891, 1.64649, 1.48302
Dipole moment mu (Debye): 1.4626
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 983.6748
Zero-point vibrational energy (Hartree): 0.148907
Internal energy at 0 K (Hartree): -439.08818
Internal energy at 298.15 K (Hartree): -439.080453
Enthalpy at 298.15 K (Hartree): -439.079509
Free energy at 298.15 K (Hartree): -439.120057
Heat capacity at 298.15 K (cal/mol K): 30.5
Atomization energy at 0 K (kcal/mol): -1752.0503086481
Atomization energy at 298.15 K (kcal/mol): -1763.199261051
Atomization enthalpy at 298.15 K (kcal/mol): -1773.275173064
Atomization free energy at 298.15 K (kcal/mol): -1628.919865159