Molecule SMILES: CCC1(COC=N1)C=O
Rotational constants A, B, C (GHz): 2.20165, 1.5282, 1.15837
Dipole moment mu (Debye): 1.8617
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1126.4364
Zero-point vibrational energy (Hartree): 0.146892
Internal energy at 0 K (Hartree): -439.110184
Internal energy at 298.15 K (Hartree): -439.101267
Enthalpy at 298.15 K (Hartree): -439.100323
Free energy at 298.15 K (Hartree): -439.144626
Heat capacity at 298.15 K (cal/mol K): 31.841
Atomization energy at 0 K (kcal/mol): -1765.8580166841
Atomization energy at 298.15 K (kcal/mol): -1776.260233377
Atomization enthalpy at 298.15 K (kcal/mol): -1786.3361453901
Atomization free energy at 298.15 K (kcal/mol): -1644.3371337801