Molecule SMILES: CC12CC(OC=N1)C=C2
Rotational constants A, B, C (GHz): 2.81877, 1.90662, 1.57023
Dipole moment mu (Debye): 1.8237
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 916.6662
Zero-point vibrational energy (Hartree): 0.150154
Internal energy at 0 K (Hartree): -401.967088
Internal energy at 298.15 K (Hartree): -401.960149
Enthalpy at 298.15 K (Hartree): -401.959205
Free energy at 298.15 K (Hartree): -401.997809
Heat capacity at 298.15 K (cal/mol K): 28.943
Atomization energy at 0 K (kcal/mol): -1812.7398415831
Atomization energy at 298.15 K (kcal/mol): -1824.383898587
Atomization enthalpy at 298.15 K (kcal/mol): -1834.4598106
Atomization free energy at 298.15 K (kcal/mol): -1689.1400213621