Molecule SMILES: CC(C)CC1COC=N1
Rotational constants A, B, C (GHz): 3.80584, 0.88545, 0.76034
Dipole moment mu (Debye): 1.4198
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1545.9559
Zero-point vibrational energy (Hartree): 0.194494
Internal energy at 0 K (Hartree): -404.372671
Internal energy at 298.15 K (Hartree): -404.363088
Enthalpy at 298.15 K (Hartree): -404.362144
Free energy at 298.15 K (Hartree): -404.408062
Heat capacity at 298.15 K (cal/mol K): 35.016
Atomization energy at 0 K (kcal/mol): -2066.5615845021
Atomization energy at 298.15 K (kcal/mol): -2080.1007186861
Atomization enthalpy at 298.15 K (kcal/mol): -2092.548614719
Atomization free energy at 298.15 K (kcal/mol): -1919.150307767