Molecule SMILES: CN1C2C1C1(O)CC21C
Rotational constants A, B, C (GHz): 2.82388, 1.36099, 1.1252
Dipole moment mu (Debye): 0.7379
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.199
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1177.8927
Zero-point vibrational energy (Hartree): 0.16853
Internal energy at 0 K (Hartree): -403.05498
Internal energy at 298.15 K (Hartree): -403.046001
Enthalpy at 298.15 K (Hartree): -403.045057
Free energy at 298.15 K (Hartree): -403.087794
Heat capacity at 298.15 K (cal/mol K): 35.297
Atomization energy at 0 K (kcal/mol): -1867.550242697
Atomization energy at 298.15 K (kcal/mol): -1879.691286829
Atomization enthalpy at 298.15 K (kcal/mol): -1890.953190852
Atomization free energy at 298.15 K (kcal/mol): -1731.892837041