Molecule SMILES: CC1C2C(C)C(C=O)N12
Rotational constants A, B, C (GHz): 2.01556, 1.6666, 1.37392
Dipole moment mu (Debye): 3.2752
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1080.9905
Zero-point vibrational energy (Hartree): 0.16948
Internal energy at 0 K (Hartree): -403.103972
Internal energy at 298.15 K (Hartree): -403.094836
Enthalpy at 298.15 K (Hartree): -403.093891
Free energy at 298.15 K (Hartree): -403.137627
Heat capacity at 298.15 K (cal/mol K): 34.01
Atomization energy at 0 K (kcal/mol): -1898.2931636251
Atomization energy at 298.15 K (kcal/mol): -1910.3356888441
Atomization enthalpy at 298.15 K (kcal/mol): -1921.596965358
Atomization free energy at 298.15 K (kcal/mol): -1763.1634930381