Molecule SMILES: CC1N2C3COC1(C)C23
Rotational constants A, B, C (GHz): 2.13665, 1.97264, 1.69023
Dipole moment mu (Debye): 0.6647
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 968.7483
Zero-point vibrational energy (Hartree): 0.171282
Internal energy at 0 K (Hartree): -403.111345
Internal energy at 298.15 K (Hartree): -403.103275
Enthalpy at 298.15 K (Hartree): -403.102331
Free energy at 298.15 K (Hartree): -403.143409
Heat capacity at 298.15 K (cal/mol K): 31.98
Atomization energy at 0 K (kcal/mol): -1902.919787482
Atomization energy at 298.15 K (kcal/mol): -1915.631237295
Atomization enthalpy at 298.15 K (kcal/mol): -1926.893141318
Atomization free energy at 298.15 K (kcal/mol): -1766.791750076