Molecule SMILES: COCC1CC2C(C)N12
Rotational constants A, B, C (GHz): 3.2447, 0.96166, 0.86006
Dipole moment mu (Debye): 1.8057
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1455.0318
Zero-point vibrational energy (Hartree): 0.193522
Internal energy at 0 K (Hartree): -404.284483
Internal energy at 298.15 K (Hartree): -404.274891
Enthalpy at 298.15 K (Hartree): -404.273946
Free energy at 298.15 K (Hartree): -404.319442
Heat capacity at 298.15 K (cal/mol K): 35.278
Atomization energy at 0 K (kcal/mol): -2011.2228208101
Atomization energy at 298.15 K (kcal/mol): -2024.7563074131
Atomization enthalpy at 298.15 K (kcal/mol): -2037.203575937
Atomization free energy at 298.15 K (kcal/mol): -1863.5404601871