Molecule SMILES: CCC12CN1C1C(O)C21
Rotational constants A, B, C (GHz): 3.45237, 1.21721, 1.12012
Dipole moment mu (Debye): 1.1945
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1180.5013
Zero-point vibrational energy (Hartree): 0.17013
Internal energy at 0 K (Hartree): -403.053331
Internal energy at 298.15 K (Hartree): -403.044668
Enthalpy at 298.15 K (Hartree): -403.043724
Free energy at 298.15 K (Hartree): -403.086431
Heat capacity at 298.15 K (cal/mol K): 33.808
Atomization energy at 0 K (kcal/mol): -1866.5154803561
Atomization energy at 298.15 K (kcal/mol): -1878.8548173321
Atomization enthalpy at 298.15 K (kcal/mol): -1890.116721355
Atomization free energy at 298.15 K (kcal/mol): -1731.037542274