Molecule SMILES: CCC12CCN1C2CO
Rotational constants A, B, C (GHz): 2.57587, 1.14471, 0.95094
Dipole moment mu (Debye): 2.1806
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1351.7671
Zero-point vibrational energy (Hartree): 0.193829
Internal energy at 0 K (Hartree): -404.301144
Internal energy at 298.15 K (Hartree): -404.291461
Enthalpy at 298.15 K (Hartree): -404.290517
Free energy at 298.15 K (Hartree): -404.336056
Heat capacity at 298.15 K (cal/mol K): 36.057
Atomization energy at 0 K (kcal/mol): -2021.6777482591
Atomization energy at 298.15 K (kcal/mol): -2035.1541315431
Atomization enthalpy at 298.15 K (kcal/mol): -2047.602027576
Atomization free energy at 298.15 K (kcal/mol): -1873.965894713