Molecule SMILES: CC12CC3C(N13)C21CO1
Rotational constants A, B, C (GHz): 2.70433, 1.85203, 1.4768
Dipole moment mu (Debye): 2.838
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 950.4441
Zero-point vibrational energy (Hartree): 0.14744
Internal energy at 0 K (Hartree): -401.8688
Internal energy at 298.15 K (Hartree): -401.861293
Enthalpy at 298.15 K (Hartree): -401.860349
Free energy at 298.15 K (Hartree): -401.900362
Heat capacity at 298.15 K (cal/mol K): 29.885
Atomization energy at 0 K (kcal/mol): -1751.0632369911
Atomization energy at 298.15 K (kcal/mol): -1762.350868883
Atomization enthalpy at 298.15 K (kcal/mol): -1772.426780896
Atomization free energy at 298.15 K (kcal/mol): -1627.991151839