Molecule SMILES: CC1C2CC1C(=O)N2C
Rotational constants A, B, C (GHz): 2.9443, 1.39715, 1.18206
Dipole moment mu (Debye): 3.7782
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1137.5227
Zero-point vibrational energy (Hartree): 0.171958
Internal energy at 0 K (Hartree): -403.161076
Internal energy at 298.15 K (Hartree): -403.152545
Enthalpy at 298.15 K (Hartree): -403.151601
Free energy at 298.15 K (Hartree): -403.194229
Heat capacity at 298.15 K (cal/mol K): 32.387
Atomization energy at 0 K (kcal/mol): -1934.126437561
Atomization energy at 298.15 K (kcal/mol): -1946.5486057251
Atomization enthalpy at 298.15 K (kcal/mol): -1957.810509748
Atomization free energy at 298.15 K (kcal/mol): -1798.6817574561