Molecule SMILES: CCN=C1CC=CCO1
Rotational constants A, B, C (GHz): 3.83492, 1.01138, 0.86058
Dipole moment mu (Debye): 2.495
Isotropic polarizability alpha (Bohr^3): 84.78
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1402.4904
Zero-point vibrational energy (Hartree): 0.171052
Internal energy at 0 K (Hartree): -403.165208
Internal energy at 298.15 K (Hartree): -403.156014
Enthalpy at 298.15 K (Hartree): -403.155069
Free energy at 298.15 K (Hartree): -403.200869
Heat capacity at 298.15 K (cal/mol K): 33.129
Atomization energy at 0 K (kcal/mol): -1936.719304749
Atomization energy at 298.15 K (kcal/mol): -1948.7254344461
Atomization enthalpy at 298.15 K (kcal/mol): -1959.98671096
Atomization free energy at 298.15 K (kcal/mol): -1802.848417216