Molecule SMILES: CC1=NC2CC2(CO)O1
Rotational constants A, B, C (GHz): 2.72334, 1.41647, 1.12108
Dipole moment mu (Debye): 1.7826
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1137.7837
Zero-point vibrational energy (Hartree): 0.147245
Internal energy at 0 K (Hartree): -439.088696
Internal energy at 298.15 K (Hartree): -439.080157
Enthalpy at 298.15 K (Hartree): -439.079213
Free energy at 298.15 K (Hartree): -439.121918
Heat capacity at 298.15 K (cal/mol K): 32.09
Atomization energy at 0 K (kcal/mol): -1752.3741032921
Atomization energy at 298.15 K (kcal/mol): -1763.0135183871
Atomization enthalpy at 298.15 K (kcal/mol): -1773.0894304
Atomization free energy at 298.15 K (kcal/mol): -1630.087659408