Molecule SMILES: C1C2CCN=COCC12
Rotational constants A, B, C (GHz): 2.38938, 1.69393, 1.10001
Dipole moment mu (Debye): 2.2028
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1123.8262
Zero-point vibrational energy (Hartree): 0.173619
Internal energy at 0 K (Hartree): -403.132466
Internal energy at 298.15 K (Hartree): -403.124618
Enthalpy at 298.15 K (Hartree): -403.123674
Free energy at 298.15 K (Hartree): -403.164747
Heat capacity at 298.15 K (cal/mol K): 30.994
Atomization energy at 0 K (kcal/mol): -1916.1734050711
Atomization energy at 298.15 K (kcal/mol): -1929.0241618821
Atomization enthalpy at 298.15 K (kcal/mol): -1940.286065905
Atomization free energy at 298.15 K (kcal/mol): -1780.181537118