Molecule SMILES: CC12CCC3C(C1O)N23
Rotational constants A, B, C (GHz): 2.09048, 1.93684, 1.66715
Dipole moment mu (Debye): 1.617
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 972.2918
Zero-point vibrational energy (Hartree): 0.172351
Internal energy at 0 K (Hartree): -403.126103
Internal energy at 298.15 K (Hartree): -403.118097
Enthalpy at 298.15 K (Hartree): -403.117153
Free energy at 298.15 K (Hartree): -403.158004
Heat capacity at 298.15 K (cal/mol K): 32.106
Atomization energy at 0 K (kcal/mol): -1912.1805653041
Atomization energy at 298.15 K (kcal/mol): -1924.9321756931
Atomization enthalpy at 298.15 K (kcal/mol): -1936.194079716
Atomization free energy at 298.15 K (kcal/mol): -1775.9502439311