Molecule SMILES: CC1N(C)C1(CO)C#N
Rotational constants A, B, C (GHz): 2.0183, 1.37779, 1.14074
Dipole moment mu (Debye): 4.231
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1200.0347
Zero-point vibrational energy (Hartree): 0.157048
Internal energy at 0 K (Hartree): -419.181447
Internal energy at 298.15 K (Hartree): -419.171236
Enthalpy at 298.15 K (Hartree): -419.170291
Free energy at 298.15 K (Hartree): -419.216521
Heat capacity at 298.15 K (cal/mol K): 36.436
Atomization energy at 0 K (kcal/mol): -1798.305252056
Atomization energy at 298.15 K (kcal/mol): -1808.7840248471
Atomization enthalpy at 298.15 K (kcal/mol): -1819.452305356
Atomization free energy at 298.15 K (kcal/mol): -1670.443390707