Molecule SMILES: CC1CN=C(C)OCO1
Rotational constants A, B, C (GHz): 3.38591, 1.20681, 0.93814
Dipole moment mu (Debye): 1.133
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1286.0259
Zero-point vibrational energy (Hartree): 0.170694
Internal energy at 0 K (Hartree): -440.303093
Internal energy at 298.15 K (Hartree): -440.294003
Enthalpy at 298.15 K (Hartree): -440.293059
Free energy at 298.15 K (Hartree): -440.336901
Heat capacity at 298.15 K (cal/mol K): 33.771
Atomization energy at 0 K (kcal/mol): -1886.567530451
Atomization energy at 298.15 K (kcal/mol): -1898.638293575
Atomization enthalpy at 298.15 K (kcal/mol): -1909.900197598
Atomization free energy at 298.15 K (kcal/mol): -1751.277845069