Molecule SMILES: O=CCC1(CO1)C1CN1
Rotational constants A, B, C (GHz): 3.86666, 0.97084, 0.86733
Dipole moment mu (Debye): 2.0165
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1334.2418
Zero-point vibrational energy (Hartree): 0.145814
Internal energy at 0 K (Hartree): -439.03766
Internal energy at 298.15 K (Hartree): -439.028646
Enthalpy at 298.15 K (Hartree): -439.027702
Free energy at 298.15 K (Hartree): -439.072601
Heat capacity at 298.15 K (cal/mol K): 32.18
Atomization energy at 0 K (kcal/mol): -1720.3485539681
Atomization energy at 298.15 K (kcal/mol): -1730.689902288
Atomization enthalpy at 298.15 K (kcal/mol): -1740.765814301
Atomization free energy at 298.15 K (kcal/mol): -1599.140798055