Molecule SMILES: CC12C3N1C1CC2C31O
Rotational constants A, B, C (GHz): 3.06465, 1.68935, 1.51214
Dipole moment mu (Debye): 2.1782
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 949.5729
Zero-point vibrational energy (Hartree): 0.147406
Internal energy at 0 K (Hartree): -401.864745
Internal energy at 298.15 K (Hartree): -401.857257
Enthalpy at 298.15 K (Hartree): -401.856313
Free energy at 298.15 K (Hartree): -401.896107
Heat capacity at 298.15 K (cal/mol K): 30.331
Atomization energy at 0 K (kcal/mol): -1748.5186879961
Atomization energy at 298.15 K (kcal/mol): -1759.8182425591
Atomization enthalpy at 298.15 K (kcal/mol): -1769.894154572
Atomization free energy at 298.15 K (kcal/mol): -1625.321101044