Molecule SMILES: C1CN=C(OC1)C2CC2
Rotational constants A, B, C (GHz): 3.84456, 1.10834, 0.95319
Dipole moment mu (Debye): 1.6139
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1294.964
Zero-point vibrational energy (Hartree): 0.17314
Internal energy at 0 K (Hartree): -403.159712
Internal energy at 298.15 K (Hartree): -403.151496
Enthalpy at 298.15 K (Hartree): -403.150552
Free energy at 298.15 K (Hartree): -403.193275
Heat capacity at 298.15 K (cal/mol K): 31.23
Atomization energy at 0 K (kcal/mol): -1933.2705152851
Atomization energy at 298.15 K (kcal/mol): -1945.8903487841
Atomization enthalpy at 298.15 K (kcal/mol): -1957.152252807
Atomization free energy at 298.15 K (kcal/mol): -1798.0831138701