Molecule SMILES: CCN=C1CCO1
Rotational constants A, B, C (GHz): 7.93749, 1.44441, 1.32251
Dipole moment mu (Debye): 2.0924
Isotropic polarizability alpha (Bohr^3): 64.71
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 944.0004
Zero-point vibrational energy (Hartree): 0.136715
Internal energy at 0 K (Hartree): -325.775071
Internal energy at 298.15 K (Hartree): -325.767648
Enthalpy at 298.15 K (Hartree): -325.766704
Free energy at 298.15 K (Hartree): -325.807533
Heat capacity at 298.15 K (cal/mol K): 25.875
Atomization energy at 0 K (kcal/mol): -1499.943547826
Atomization energy at 298.15 K (kcal/mol): -1509.505529968
Atomization enthalpy at 298.15 K (kcal/mol): -1518.396704989
Atomization free energy at 298.15 K (kcal/mol): -1395.690457584