Molecule SMILES: CCC(O)C1=NC=CO1
Rotational constants A, B, C (GHz): 3.94975, 1.02954, 0.87211
Dipole moment mu (Debye): 2.5089
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1339.9964
Zero-point vibrational energy (Hartree): 0.147612
Internal energy at 0 K (Hartree): -439.121144
Internal energy at 298.15 K (Hartree): -439.112262
Enthalpy at 298.15 K (Hartree): -439.111318
Free energy at 298.15 K (Hartree): -439.155587
Heat capacity at 298.15 K (cal/mol K): 32.075
Atomization energy at 0 K (kcal/mol): -1772.7355153241
Atomization energy at 298.15 K (kcal/mol): -1783.159694832
Atomization enthalpy at 298.15 K (kcal/mol): -1793.235606845
Atomization free energy at 298.15 K (kcal/mol): -1651.215259929