Molecule SMILES: CC1(CC1)c2cocn2
Rotational constants A, B, C (GHz): 3.58929, 1.27536, 1.02299
Dipole moment mu (Debye): 1.1331
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1169.4803
Zero-point vibrational energy (Hartree): 0.148655
Internal energy at 0 K (Hartree): -401.97411
Internal energy at 298.15 K (Hartree): -401.966177
Enthalpy at 298.15 K (Hartree): -401.965233
Free energy at 298.15 K (Hartree): -402.006724
Heat capacity at 298.15 K (cal/mol K): 30.482
Atomization energy at 0 K (kcal/mol): -1817.1462097811
Atomization energy at 298.15 K (kcal/mol): -1828.1665228391
Atomization enthalpy at 298.15 K (kcal/mol): -1838.242434852
Atomization free energy at 298.15 K (kcal/mol): -1694.7342640971