Molecule SMILES: CC1NC1COCC=O
Rotational constants A, B, C (GHz): 5.95172, 0.5519, 0.52804
Dipole moment mu (Debye): 3.6311
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 2061.596
Zero-point vibrational energy (Hartree): 0.167755
Internal energy at 0 K (Hartree): -440.251873
Internal energy at 298.15 K (Hartree): -440.241453
Enthalpy at 298.15 K (Hartree): -440.240509
Free energy at 298.15 K (Hartree): -440.289354
Heat capacity at 298.15 K (cal/mol K): 35.398
Atomization energy at 0 K (kcal/mol): -1854.426519471
Atomization energy at 298.15 K (kcal/mol): -1865.662695625
Atomization enthalpy at 298.15 K (kcal/mol): -1876.924599648
Atomization free energy at 298.15 K (kcal/mol): -1721.441674646