Molecule SMILES: C1CN=C(OC1)CCO
Rotational constants A, B, C (GHz): 4.284, 0.845, 0.73043
Dipole moment mu (Debye): 2.0005
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1555.9495
Zero-point vibrational energy (Hartree): 0.171715
Internal energy at 0 K (Hartree): -440.301808
Internal energy at 298.15 K (Hartree): -440.292578
Enthalpy at 298.15 K (Hartree): -440.291633
Free energy at 298.15 K (Hartree): -440.336732
Heat capacity at 298.15 K (cal/mol K): 33.353
Atomization energy at 0 K (kcal/mol): -1885.761181386
Atomization energy at 298.15 K (kcal/mol): -1897.7440932501
Atomization enthalpy at 298.15 K (kcal/mol): -1909.005369764
Atomization free energy at 298.15 K (kcal/mol): -1751.171796048