Molecule SMILES: CC12CN1C1COC21C
Rotational constants A, B, C (GHz): 2.49684, 1.89164, 1.37456
Dipole moment mu (Debye): 0.8
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1014.7586
Zero-point vibrational energy (Hartree): 0.170221
Internal energy at 0 K (Hartree): -403.081424
Internal energy at 298.15 K (Hartree): -403.073124
Enthalpy at 298.15 K (Hartree): -403.07218
Free energy at 298.15 K (Hartree): -403.113611
Heat capacity at 298.15 K (cal/mol K): 32.962
Atomization energy at 0 K (kcal/mol): -1884.1440906931
Atomization energy at 298.15 K (kcal/mol): -1896.7112134361
Atomization enthalpy at 298.15 K (kcal/mol): -1907.973117459
Atomization free energy at 298.15 K (kcal/mol): -1748.093236894