Molecule SMILES: CC1CCN=C(CO)O1
Rotational constants A, B, C (GHz): 3.1233, 1.13053, 0.86576
Dipole moment mu (Debye): 4.1845
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1354.8657
Zero-point vibrational energy (Hartree): 0.171425
Internal energy at 0 K (Hartree): -440.312531
Internal energy at 298.15 K (Hartree): -440.303527
Enthalpy at 298.15 K (Hartree): -440.302583
Free energy at 298.15 K (Hartree): -440.346356
Heat capacity at 298.15 K (cal/mol K): 33.665
Atomization energy at 0 K (kcal/mol): -1892.489960393
Atomization energy at 298.15 K (kcal/mol): -1904.614689291
Atomization enthalpy at 298.15 K (kcal/mol): -1915.8765933141
Atomization free energy at 298.15 K (kcal/mol): -1757.2109426641