Molecule SMILES: CC1(C)C2OC3CN1C23
Rotational constants A, B, C (GHz): 2.86205, 1.67005, 1.65974
Dipole moment mu (Debye): 0.5271
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 958.0346
Zero-point vibrational energy (Hartree): 0.171418
Internal energy at 0 K (Hartree): -403.081927
Internal energy at 298.15 K (Hartree): -403.074309
Enthalpy at 298.15 K (Hartree): -403.073365
Free energy at 298.15 K (Hartree): -403.113296
Heat capacity at 298.15 K (cal/mol K): 31.327
Atomization energy at 0 K (kcal/mol): -1884.4597277201
Atomization energy at 298.15 K (kcal/mol): -1897.4548116011
Atomization enthalpy at 298.15 K (kcal/mol): -1908.716715624
Atomization free energy at 298.15 K (kcal/mol): -1747.895571559