Molecule SMILES: CC1=C(OC=C1)C1CN1
Rotational constants A, B, C (GHz): 2.92389, 1.34729, 0.99402
Dipole moment mu (Debye): 1.8026
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1203.9533
Zero-point vibrational energy (Hartree): 0.148828
Internal energy at 0 K (Hartree): -401.955291
Internal energy at 298.15 K (Hartree): -401.946984
Enthalpy at 298.15 K (Hartree): -401.94604
Free energy at 298.15 K (Hartree): -401.9888
Heat capacity at 298.15 K (cal/mol K): 30.807
Atomization energy at 0 K (kcal/mol): -1805.3371179101
Atomization energy at 298.15 K (kcal/mol): -1816.122742602
Atomization enthalpy at 298.15 K (kcal/mol): -1826.198654615
Atomization free energy at 298.15 K (kcal/mol): -1683.4867927811