Molecule SMILES: O=C1C2C3CC1C23C#N
Rotational constants A, B, C (GHz): 3.04167, 1.4538, 1.2206
Dipole moment mu (Debye): 3.9654
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1004.4352
Zero-point vibrational energy (Hartree): 0.102065
Internal energy at 0 K (Hartree): -399.530858
Internal energy at 298.15 K (Hartree): -399.524007
Enthalpy at 298.15 K (Hartree): -399.523063
Free energy at 298.15 K (Hartree): -399.562375
Heat capacity at 298.15 K (cal/mol K): 26.34
Atomization energy at 0 K (kcal/mol): -1539.6868303411
Atomization energy at 298.15 K (kcal/mol): -1547.831897161
Atomization enthalpy at 298.15 K (kcal/mol): -1555.535825154
Atomization free energy at 298.15 K (kcal/mol): -1443.3284308281