Molecule SMILES: CC1=CCN=COC1
Rotational constants A, B, C (GHz): 3.45058, 1.92201, 1.36199
Dipole moment mu (Debye): 2.3511
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 922.1224
Zero-point vibrational energy (Hartree): 0.143203
Internal energy at 0 K (Hartree): -363.864848
Internal energy at 298.15 K (Hartree): -363.857243
Enthalpy at 298.15 K (Hartree): -363.856299
Free energy at 298.15 K (Hartree): -363.896848
Heat capacity at 298.15 K (cal/mol K): 28.095
Atomization energy at 0 K (kcal/mol): -1652.431372371
Atomization energy at 298.15 K (kcal/mol): -1662.768328128
Atomization enthalpy at 298.15 K (kcal/mol): -1672.251871645
Atomization free energy at 298.15 K (kcal/mol): -1538.761254566