Molecule SMILES: CCN=C1CC2CC2O1
Rotational constants A, B, C (GHz): 4.53756, 0.91614, 0.84875
Dipole moment mu (Debye): 2.5917
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1447.1953
Zero-point vibrational energy (Hartree): 0.171209
Internal energy at 0 K (Hartree): -403.155095
Internal energy at 298.15 K (Hartree): -403.146443
Enthalpy at 298.15 K (Hartree): -403.145499
Free energy at 298.15 K (Hartree): -403.189418
Heat capacity at 298.15 K (cal/mol K): 32.467
Atomization energy at 0 K (kcal/mol): -1930.3733062321
Atomization energy at 298.15 K (kcal/mol): -1942.719545807
Atomization enthalpy at 298.15 K (kcal/mol): -1953.98144983
Atomization free energy at 298.15 K (kcal/mol): -1795.662811657