Molecule SMILES: CN1C2(C)C3OC2C13C
Rotational constants A, B, C (GHz): 2.25269, 1.99347, 1.27368
Dipole moment mu (Debye): 1.4249
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1057.5985
Zero-point vibrational energy (Hartree): 0.168197
Internal energy at 0 K (Hartree): -403.044123
Internal energy at 298.15 K (Hartree): -403.035291
Enthalpy at 298.15 K (Hartree): -403.034346
Free energy at 298.15 K (Hartree): -403.07678
Heat capacity at 298.15 K (cal/mol K): 34.317
Atomization energy at 0 K (kcal/mol): -1860.737377484
Atomization energy at 298.15 K (kcal/mol): -1872.970665439
Atomization enthalpy at 298.15 K (kcal/mol): -1884.231941953
Atomization free energy at 298.15 K (kcal/mol): -1724.981452915