Molecule SMILES: CN1C2(C)C3OC3C12C
Rotational constants A, B, C (GHz): 1.9399, 1.6936, 1.64252
Dipole moment mu (Debye): 1.6168
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1048.5293
Zero-point vibrational energy (Hartree): 0.167532
Internal energy at 0 K (Hartree): -403.05473
Internal energy at 298.15 K (Hartree): -403.045424
Enthalpy at 298.15 K (Hartree): -403.04448
Free energy at 298.15 K (Hartree): -403.088031
Heat capacity at 298.15 K (cal/mol K): 35.338
Atomization energy at 0 K (kcal/mol): -1867.393365447
Atomization energy at 298.15 K (kcal/mol): -1879.3292141361
Atomization enthalpy at 298.15 K (kcal/mol): -1890.591118159
Atomization free energy at 298.15 K (kcal/mol): -1732.041556674