Molecule SMILES: C1COCC=C1NC=O
Rotational constants A, B, C (GHz): 3.84016, 1.04047, 0.84353
Dipole moment mu (Debye): 3.3021
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1325.2196
Zero-point vibrational energy (Hartree): 0.149171
Internal energy at 0 K (Hartree): -439.116893
Internal energy at 298.15 K (Hartree): -439.108595
Enthalpy at 298.15 K (Hartree): -439.107651
Free energy at 298.15 K (Hartree): -439.150657
Heat capacity at 298.15 K (cal/mol K): 30.714
Atomization energy at 0 K (kcal/mol): -1770.067974565
Atomization energy at 298.15 K (kcal/mol): -1780.858619329
Atomization enthalpy at 298.15 K (kcal/mol): -1790.934531342
Atomization free energy at 298.15 K (kcal/mol): -1648.1216405591