Molecule SMILES: CC1NC11CCC11CO1
Rotational constants A, B, C (GHz): 2.79646, 1.33291, 1.11004
Dipole moment mu (Debye): 2.3257
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1184.9054
Zero-point vibrational energy (Hartree): 0.170161
Internal energy at 0 K (Hartree): -403.094183
Internal energy at 298.15 K (Hartree): -403.085417
Enthalpy at 298.15 K (Hartree): -403.084473
Free energy at 298.15 K (Hartree): -403.127794
Heat capacity at 298.15 K (cal/mol K): 33.332
Atomization energy at 0 K (kcal/mol): -1892.150478024
Atomization energy at 298.15 K (kcal/mol): -1904.4251815731
Atomization enthalpy at 298.15 K (kcal/mol): -1915.687085596
Atomization free energy at 298.15 K (kcal/mol): -1756.993197041