Molecule SMILES: CC1(C)COC1C1CN1
Rotational constants A, B, C (GHz): 2.91902, 1.22187, 1.11433
Dipole moment mu (Debye): 2.0803
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1229.0487
Zero-point vibrational energy (Hartree): 0.193867
Internal energy at 0 K (Hartree): -404.308496
Internal energy at 298.15 K (Hartree): -404.299049
Enthalpy at 298.15 K (Hartree): -404.298104
Free energy at 298.15 K (Hartree): -404.343065
Heat capacity at 298.15 K (cal/mol K): 35.456
Atomization energy at 0 K (kcal/mol): -2026.2911944271
Atomization energy at 298.15 K (kcal/mol): -2039.9156698351
Atomization enthalpy at 298.15 K (kcal/mol): -2052.362938359
Atomization free energy at 298.15 K (kcal/mol): -1878.3641052941