Molecule SMILES: CN1C2C1C1(C)OC21C
Rotational constants A, B, C (GHz): 2.83316, 1.39085, 1.11005
Dipole moment mu (Debye): 2.8714
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1192.4613
Zero-point vibrational energy (Hartree): 0.167325
Internal energy at 0 K (Hartree): -403.057042
Internal energy at 298.15 K (Hartree): -403.047855
Enthalpy at 298.15 K (Hartree): -403.046911
Free energy at 298.15 K (Hartree): -403.090169
Heat capacity at 298.15 K (cal/mol K): 35.356
Atomization energy at 0 K (kcal/mol): -1868.8441662551
Atomization energy at 298.15 K (kcal/mol): -1880.8546885151
Atomization enthalpy at 298.15 K (kcal/mol): -1892.116592538
Atomization free energy at 298.15 K (kcal/mol): -1733.383170916