Molecule SMILES: CCC1(CN1)C(C)=NO
Rotational constants A, B, C (GHz): 2.12877, 1.35671, 0.95885
Dipole moment mu (Debye): 1.314
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1306.1255
Zero-point vibrational energy (Hartree): 0.180604
Internal energy at 0 K (Hartree): -420.349436
Internal energy at 298.15 K (Hartree): -420.339245
Enthalpy at 298.15 K (Hartree): -420.338301
Free energy at 298.15 K (Hartree): -420.384486
Heat capacity at 298.15 K (cal/mol K): 37.81
Atomization energy at 0 K (kcal/mol): -1903.3772415431
Atomization energy at 298.15 K (kcal/mol): -1915.6456700021
Atomization enthalpy at 298.15 K (kcal/mol): -1927.50057003
Atomization free energy at 298.15 K (kcal/mol): -1762.129358206