Molecule SMILES: CN=C1CC=CCCO1
Rotational constants A, B, C (GHz): 3.00688, 1.26825, 0.97566
Dipole moment mu (Debye): 2.1934
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1258.8038
Zero-point vibrational energy (Hartree): 0.171321
Internal energy at 0 K (Hartree): -403.154711
Internal energy at 298.15 K (Hartree): -403.14566
Enthalpy at 298.15 K (Hartree): -403.144716
Free energy at 298.15 K (Hartree): -403.18951
Heat capacity at 298.15 K (cal/mol K): 33.14
Atomization energy at 0 K (kcal/mol): -1930.1323427761
Atomization energy at 298.15 K (kcal/mol): -1942.2282062601
Atomization enthalpy at 298.15 K (kcal/mol): -1953.490110283
Atomization free energy at 298.15 K (kcal/mol): -1795.720542485