Molecule SMILES: CN(C)C1(CC1O)C#N
Rotational constants A, B, C (GHz): 1.87233, 1.5984, 1.2156
Dipole moment mu (Debye): 3.355
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1138.7025
Zero-point vibrational energy (Hartree): 0.15773
Internal energy at 0 K (Hartree): -419.187524
Internal energy at 298.15 K (Hartree): -419.17791
Enthalpy at 298.15 K (Hartree): -419.176966
Free energy at 298.15 K (Hartree): -419.221527
Heat capacity at 298.15 K (cal/mol K): 35.714
Atomization energy at 0 K (kcal/mol): -1802.118624249
Atomization energy at 298.15 K (kcal/mol): -1812.9720199131
Atomization enthalpy at 298.15 K (kcal/mol): -1823.640927931
Atomization free energy at 298.15 K (kcal/mol): -1673.584700761