Molecule SMILES: CC1C2C3C(C2CO)N13
Rotational constants A, B, C (GHz): 3.04532, 1.29009, 1.08443
Dipole moment mu (Debye): 2.0996
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1180.1261
Zero-point vibrational energy (Hartree): 0.171168
Internal energy at 0 K (Hartree): -403.073414
Internal energy at 298.15 K (Hartree): -403.065024
Enthalpy at 298.15 K (Hartree): -403.06408
Free energy at 298.15 K (Hartree): -403.106302
Heat capacity at 298.15 K (cal/mol K): 32.426
Atomization energy at 0 K (kcal/mol): -1879.1177436031
Atomization energy at 298.15 K (kcal/mol): -1891.6283905361
Atomization enthalpy at 298.15 K (kcal/mol): -1902.890294559
Atomization free energy at 298.15 K (kcal/mol): -1743.5067736131