Molecule SMILES: CC12CCC1(O2)C1CN1
Rotational constants A, B, C (GHz): 2.91123, 1.40171, 1.11238
Dipole moment mu (Debye): 1.9338
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1159.2761
Zero-point vibrational energy (Hartree): 0.170725
Internal energy at 0 K (Hartree): -403.09486
Internal energy at 298.15 K (Hartree): -403.086247
Enthalpy at 298.15 K (Hartree): -403.085303
Free energy at 298.15 K (Hartree): -403.128025
Heat capacity at 298.15 K (cal/mol K): 33.025
Atomization energy at 0 K (kcal/mol): -1892.575301617
Atomization energy at 298.15 K (kcal/mol): -1904.9460140431
Atomization enthalpy at 298.15 K (kcal/mol): -1916.207918066
Atomization free energy at 298.15 K (kcal/mol): -1757.13815162