Molecule SMILES: CCC1OC(=N)C1CO
Rotational constants A, B, C (GHz): 2.70854, 1.11383, 0.86377
Dipole moment mu (Debye): 3.1606
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1380.6973
Zero-point vibrational energy (Hartree): 0.170736
Internal energy at 0 K (Hartree): -440.288961
Internal energy at 298.15 K (Hartree): -440.279524
Enthalpy at 298.15 K (Hartree): -440.278579
Free energy at 298.15 K (Hartree): -440.323577
Heat capacity at 298.15 K (cal/mol K): 34.56
Atomization energy at 0 K (kcal/mol): -1877.699573263
Atomization energy at 298.15 K (kcal/mol): -1889.552590764
Atomization enthalpy at 298.15 K (kcal/mol): -1900.813867278
Atomization free energy at 298.15 K (kcal/mol): -1742.916915153