Molecule SMILES: CCC12OC(=N)C1C2O
Rotational constants A, B, C (GHz): 2.51712, 1.36122, 1.10357
Dipole moment mu (Debye): 3.015
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1171.6152
Zero-point vibrational energy (Hartree): 0.146345
Internal energy at 0 K (Hartree): -439.058297
Internal energy at 298.15 K (Hartree): -439.049512
Enthalpy at 298.15 K (Hartree): -439.048568
Free energy at 298.15 K (Hartree): -439.091845
Heat capacity at 298.15 K (cal/mol K): 33.084
Atomization energy at 0 K (kcal/mol): -1733.298457201
Atomization energy at 298.15 K (kcal/mol): -1743.783505082
Atomization enthalpy at 298.15 K (kcal/mol): -1753.859417095
Atomization free energy at 298.15 K (kcal/mol): -1611.216581251