Molecule SMILES: COCC12CC3C1CN23
Rotational constants A, B, C (GHz): 3.69441, 1.19594, 1.03019
Dipole moment mu (Debye): 1.9388
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1226.0881
Zero-point vibrational energy (Hartree): 0.170749
Internal energy at 0 K (Hartree): -403.034257
Internal energy at 298.15 K (Hartree): -403.025982
Enthalpy at 298.15 K (Hartree): -403.025038
Free energy at 298.15 K (Hartree): -403.067566
Heat capacity at 298.15 K (cal/mol K): 31.339
Atomization energy at 0 K (kcal/mol): -1854.5463736901
Atomization energy at 298.15 K (kcal/mol): -1867.1291841581
Atomization enthalpy at 298.15 K (kcal/mol): -1878.391088181
Atomization free energy at 298.15 K (kcal/mol): -1719.199584989