Molecule SMILES: C1C2C3CC(N12)C31CO1
Rotational constants A, B, C (GHz): 3.82601, 1.53222, 1.41306
Dipole moment mu (Debye): 1.4341
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0907
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 959.1267
Zero-point vibrational energy (Hartree): 0.149659
Internal energy at 0 K (Hartree): -401.858021
Internal energy at 298.15 K (Hartree): -401.851452
Enthalpy at 298.15 K (Hartree): -401.850508
Free energy at 298.15 K (Hartree): -401.888616
Heat capacity at 298.15 K (cal/mol K): 27.771
Atomization energy at 0 K (kcal/mol): -1744.29931748
Atomization energy at 298.15 K (kcal/mol): -1756.1755528141
Atomization enthalpy at 298.15 K (kcal/mol): -1766.251464827
Atomization free energy at 298.15 K (kcal/mol): -1620.6204311251