Molecule SMILES: CCC(=NO)CCC#N
Rotational constants A, B, C (GHz): 3.22348, 0.7322, 0.63909
Dipole moment mu (Debye): 4.0912
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1724.3046
Zero-point vibrational energy (Hartree): 0.157525
Internal energy at 0 K (Hartree): -419.190735
Internal energy at 298.15 K (Hartree): -419.18044
Enthalpy at 298.15 K (Hartree): -419.179496
Free energy at 298.15 K (Hartree): -419.227084
Heat capacity at 298.15 K (cal/mol K): 36.13
Atomization energy at 0 K (kcal/mol): -1804.1335556481
Atomization energy at 298.15 K (kcal/mol): -1814.559617683
Atomization enthalpy at 298.15 K (kcal/mol): -1825.228525701
Atomization free energy at 298.15 K (kcal/mol): -1677.0717682741