Molecule SMILES: CN=C1CC(C)CO1
Rotational constants A, B, C (GHz): 5.75599, 1.21808, 1.05014
Dipole moment mu (Debye): 2.7494
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1164.3462
Zero-point vibrational energy (Hartree): 0.165627
Internal energy at 0 K (Hartree): -365.089916
Internal energy at 298.15 K (Hartree): -365.081318
Enthalpy at 298.15 K (Hartree): -365.080374
Free energy at 298.15 K (Hartree): -365.123777
Heat capacity at 298.15 K (cal/mol K): 30.733
Atomization energy at 0 K (kcal/mol): -1793.320948069
Atomization energy at 298.15 K (kcal/mol): -1804.8118928771
Atomization enthalpy at 298.15 K (kcal/mol): -1815.481428404
Atomization free energy at 298.15 K (kcal/mol): -1667.447662741