Molecule SMILES: CC1(COC=N)CCO1
Rotational constants A, B, C (GHz): 3.08093, 1.03744, 0.9515
Dipole moment mu (Debye): 4.4269
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1330.0774
Zero-point vibrational energy (Hartree): 0.169505
Internal energy at 0 K (Hartree): -440.266689
Internal energy at 298.15 K (Hartree): -440.257086
Enthalpy at 298.15 K (Hartree): -440.256141
Free energy at 298.15 K (Hartree): -440.302029
Heat capacity at 298.15 K (cal/mol K): 34.431
Atomization energy at 0 K (kcal/mol): -1863.723692815
Atomization energy at 298.15 K (kcal/mol): -1875.472543822
Atomization enthalpy at 298.15 K (kcal/mol): -1886.733820336
Atomization free energy at 298.15 K (kcal/mol): -1729.395351221