Molecule SMILES: ON=C1C2CC1C2C#N
Rotational constants A, B, C (GHz): 2.25579, 1.57247, 1.08645
Dipole moment mu (Debye): 4.2383
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1096.4489
Zero-point vibrational energy (Hartree): 0.112735
Internal energy at 0 K (Hartree): -416.713879
Internal energy at 298.15 K (Hartree): -416.706165
Enthalpy at 298.15 K (Hartree): -416.70522
Free energy at 298.15 K (Hartree): -416.74635
Heat capacity at 298.15 K (cal/mol K): 29.099
Atomization energy at 0 K (kcal/mol): -1505.5873637721
Atomization energy at 298.15 K (kcal/mol): -1514.0788155601
Atomization enthalpy at 298.15 K (kcal/mol): -1522.375112049
Atomization free energy at 298.15 K (kcal/mol): -1402.8340200401