Molecule SMILES: CC1(C)OC1C1CN1
Rotational constants A, B, C (GHz): 4.49494, 1.40176, 1.2498
Dipole moment mu (Debye): 1.9741
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.3319
Electronic spatial extent r2 (Bohr^2): 1040.6191
Zero-point vibrational energy (Hartree): 0.164553
Internal energy at 0 K (Hartree): -365.025191
Internal energy at 298.15 K (Hartree): -365.016699
Enthalpy at 298.15 K (Hartree): -365.015755
Free energy at 298.15 K (Hartree): -365.057803
Heat capacity at 298.15 K (cal/mol K): 31.682
Atomization energy at 0 K (kcal/mol): -1752.7054280441
Atomization energy at 298.15 K (kcal/mol): -1764.262888806
Atomization enthalpy at 298.15 K (kcal/mol): -1774.932424333
Atomization free energy at 298.15 K (kcal/mol): -1626.048383975