Molecule SMILES: CC1NC2C1COC2=O
Rotational constants A, B, C (GHz): 3.2226, 1.36737, 1.14417
Dipole moment mu (Debye): 5.1121
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1101.1738
Zero-point vibrational energy (Hartree): 0.149439
Internal energy at 0 K (Hartree): -439.104272
Internal energy at 298.15 K (Hartree): -439.096368
Enthalpy at 298.15 K (Hartree): -439.095424
Free energy at 298.15 K (Hartree): -439.137363
Heat capacity at 298.15 K (cal/mol K): 29.761
Atomization energy at 0 K (kcal/mol): -1762.148183476
Atomization energy at 298.15 K (kcal/mol): -1773.186066786
Atomization enthalpy at 298.15 K (kcal/mol): -1783.261978799
Atomization free energy at 298.15 K (kcal/mol): -1639.779535913