Molecule SMILES: CC1CN1CCOC=O
Rotational constants A, B, C (GHz): 3.32465, 0.90025, 0.76489
Dipole moment mu (Debye): 4.1963
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1509.152
Zero-point vibrational energy (Hartree): 0.169107
Internal energy at 0 K (Hartree): -440.274308
Internal energy at 298.15 K (Hartree): -440.264455
Enthalpy at 298.15 K (Hartree): -440.263511
Free energy at 298.15 K (Hartree): -440.310669
Heat capacity at 298.15 K (cal/mol K): 34.58
Atomization energy at 0 K (kcal/mol): -1868.5046838861
Atomization energy at 298.15 K (kcal/mol): -1880.0966576431
Atomization enthalpy at 298.15 K (kcal/mol): -1891.358561666
Atomization free energy at 298.15 K (kcal/mol): -1734.8170289811