Molecule SMILES: CC12CC3COCC1N23
Rotational constants A, B, C (GHz): 3.20369, 1.58213, 1.33731
Dipole moment mu (Debye): 0.8179
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1028.8286
Zero-point vibrational energy (Hartree): 0.173239
Internal energy at 0 K (Hartree): -403.115219
Internal energy at 298.15 K (Hartree): -403.107687
Enthalpy at 298.15 K (Hartree): -403.106742
Free energy at 298.15 K (Hartree): -403.146735
Heat capacity at 298.15 K (cal/mol K): 30.442
Atomization energy at 0 K (kcal/mol): -1905.3507573481
Atomization energy at 298.15 K (kcal/mol): -1918.3998070031
Atomization enthalpy at 298.15 K (kcal/mol): -1929.661083517
Atomization free energy at 298.15 K (kcal/mol): -1768.87884501