Molecule SMILES: COCC12C3CC1CN23
Rotational constants A, B, C (GHz): 3.98948, 1.04898, 1.0061
Dipole moment mu (Debye): 1.9937
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1289.5902
Zero-point vibrational energy (Hartree): 0.171292
Internal energy at 0 K (Hartree): -403.067095
Internal energy at 298.15 K (Hartree): -403.05875
Enthalpy at 298.15 K (Hartree): -403.057806
Free energy at 298.15 K (Hartree): -403.100663
Heat capacity at 298.15 K (cal/mol K): 31.277
Atomization energy at 0 K (kcal/mol): -1875.1525142321
Atomization energy at 298.15 K (kcal/mol): -1887.69139907
Atomization enthalpy at 298.15 K (kcal/mol): -1898.953303093
Atomization free energy at 298.15 K (kcal/mol): -1739.968250362