Molecule SMILES: N=C(OCCC=O)C=O
Rotational constants A, B, C (GHz): 7.27291, 0.55229, 0.52192
Dipole moment mu (Debye): 1.6135
Isotropic polarizability alpha (Bohr^3): 69.25
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0841
HOMO-LUMO gap (Hartree): 0.1806
Electronic spatial extent r2 (Bohr^2): 1959.5462
Zero-point vibrational energy (Hartree): 0.121002
Internal energy at 0 K (Hartree): -475.036374
Internal energy at 298.15 K (Hartree): -475.026678
Enthalpy at 298.15 K (Hartree): -475.025733
Free energy at 298.15 K (Hartree): -475.072965
Heat capacity at 298.15 K (cal/mol K): 32.092
Atomization energy at 0 K (kcal/mol): -1583.2083445451
Atomization energy at 298.15 K (kcal/mol): -1591.34399873
Atomization enthalpy at 298.15 K (kcal/mol): -1600.233291224
Atomization free energy at 298.15 K (kcal/mol): -1476.1509165821