Molecule SMILES: CC1C2C3N2C(C)C13O
Rotational constants A, B, C (GHz): 1.87005, 1.77427, 1.72815
Dipole moment mu (Debye): 2.367
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1016.194
Zero-point vibrational energy (Hartree): 0.169871
Internal energy at 0 K (Hartree): -403.081357
Internal energy at 298.15 K (Hartree): -403.072509
Enthalpy at 298.15 K (Hartree): -403.071565
Free energy at 298.15 K (Hartree): -403.114781
Heat capacity at 298.15 K (cal/mol K): 33.983
Atomization energy at 0 K (kcal/mol): -1884.1020475901
Atomization energy at 298.15 K (kcal/mol): -1896.3252954011
Atomization enthalpy at 298.15 K (kcal/mol): -1907.587199424
Atomization free energy at 298.15 K (kcal/mol): -1748.827422424