Molecule SMILES: COCC12CN1CC=C2
Rotational constants A, B, C (GHz): 4.09357, 1.00166, 0.90537
Dipole moment mu (Debye): 0.6511
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1360.8481
Zero-point vibrational energy (Hartree): 0.170946
Internal energy at 0 K (Hartree): -403.113507
Internal energy at 298.15 K (Hartree): -403.104836
Enthalpy at 298.15 K (Hartree): -403.103892
Free energy at 298.15 K (Hartree): -403.147321
Heat capacity at 298.15 K (cal/mol K): 32.436
Atomization energy at 0 K (kcal/mol): -1904.2764619401
Atomization energy at 298.15 K (kcal/mol): -1916.6107788441
Atomization enthalpy at 298.15 K (kcal/mol): -1927.872682867
Atomization free energy at 298.15 K (kcal/mol): -1769.246565284