Molecule SMILES: CC1(CO1)C1CC2NC12
Rotational constants A, B, C (GHz): 3.38007, 1.18042, 1.13703
Dipole moment mu (Debye): 2.88
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1171.8833
Zero-point vibrational energy (Hartree): 0.170817
Internal energy at 0 K (Hartree): -403.079117
Internal energy at 298.15 K (Hartree): -403.07075
Enthalpy at 298.15 K (Hartree): -403.069806
Free energy at 298.15 K (Hartree): -403.112271
Heat capacity at 298.15 K (cal/mol K): 32.554
Atomization energy at 0 K (kcal/mol): -1882.6964274301
Atomization energy at 298.15 K (kcal/mol): -1895.22150707
Atomization enthalpy at 298.15 K (kcal/mol): -1906.483411093
Atomization free energy at 298.15 K (kcal/mol): -1747.2523748341