Molecule SMILES: CC12OC(C=C1)C21CN1
Rotational constants A, B, C (GHz): 2.43196, 1.90268, 1.52413
Dipole moment mu (Debye): 2.5744
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 954.219
Zero-point vibrational energy (Hartree): 0.147157
Internal energy at 0 K (Hartree): -401.86981
Internal energy at 298.15 K (Hartree): -401.862155
Enthalpy at 298.15 K (Hartree): -401.861211
Free energy at 298.15 K (Hartree): -401.901421
Heat capacity at 298.15 K (cal/mol K): 30.893
Atomization energy at 0 K (kcal/mol): -1751.697021081
Atomization energy at 298.15 K (kcal/mol): -1762.891781641
Atomization enthalpy at 298.15 K (kcal/mol): -1772.967693654
Atomization free energy at 298.15 K (kcal/mol): -1628.6556838701