Molecule SMILES: CCC12CN1CCC2O
Rotational constants A, B, C (GHz): 2.44767, 1.50333, 1.12347
Dipole moment mu (Debye): 2.1322
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1184.0914
Zero-point vibrational energy (Hartree): 0.194754
Internal energy at 0 K (Hartree): -404.335564
Internal energy at 298.15 K (Hartree): -404.326409
Enthalpy at 298.15 K (Hartree): -404.325465
Free energy at 298.15 K (Hartree): -404.369252
Heat capacity at 298.15 K (cal/mol K): 35.338
Atomization energy at 0 K (kcal/mol): -2043.276608039
Atomization energy at 298.15 K (kcal/mol): -2057.0843160751
Atomization enthalpy at 298.15 K (kcal/mol): -2069.532212108
Atomization free energy at 298.15 K (kcal/mol): -1894.7966834771