Molecule SMILES: CCC12CC1C(=O)N2C
Rotational constants A, B, C (GHz): 2.833, 1.30812, 1.05603
Dipole moment mu (Debye): 3.9189
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1210.7821
Zero-point vibrational energy (Hartree): 0.169895
Internal energy at 0 K (Hartree): -403.151022
Internal energy at 298.15 K (Hartree): -403.141657
Enthalpy at 298.15 K (Hartree): -403.140712
Free energy at 298.15 K (Hartree): -403.185231
Heat capacity at 298.15 K (cal/mol K): 34.384
Atomization energy at 0 K (kcal/mol): -1927.8174620751
Atomization energy at 298.15 K (kcal/mol): -1939.7162877331
Atomization enthalpy at 298.15 K (kcal/mol): -1950.977564247
Atomization free energy at 298.15 K (kcal/mol): -1793.0354314741