Molecule SMILES: CC12CN1C1COCC21
Rotational constants A, B, C (GHz): 3.24276, 1.51547, 1.34429
Dipole moment mu (Debye): 1.5963
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1035.2773
Zero-point vibrational energy (Hartree): 0.172855
Internal energy at 0 K (Hartree): -403.108174
Internal energy at 298.15 K (Hartree): -403.100535
Enthalpy at 298.15 K (Hartree): -403.099591
Free energy at 298.15 K (Hartree): -403.139916
Heat capacity at 298.15 K (cal/mol K): 30.593
Atomization energy at 0 K (kcal/mol): -1900.9299564431
Atomization energy at 298.15 K (kcal/mol): -1913.911862635
Atomization enthalpy at 298.15 K (kcal/mol): -1925.173766658
Atomization free energy at 298.15 K (kcal/mol): -1764.5998611391