Molecule SMILES: CC(C)N=c1onno1
Rotational constants A, B, C (GHz): 4.3497, 0.89828, 0.88791
Dipole moment mu (Debye): 1.6781
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): -0.0675
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1361.4298
Zero-point vibrational energy (Hartree): 0.121483
Internal energy at 0 K (Hartree): -471.135588
Internal energy at 298.15 K (Hartree): -471.126843
Enthalpy at 298.15 K (Hartree): -471.125899
Free energy at 298.15 K (Hartree): -471.170387
Heat capacity at 298.15 K (cal/mol K): 30.932
Atomization energy at 0 K (kcal/mol): -1484.590912632
Atomization energy at 298.15 K (kcal/mol): -1493.322700367
Atomization enthalpy at 298.15 K (kcal/mol): -1502.2126203701
Atomization free energy at 298.15 K (kcal/mol): -1376.048798375