Molecule SMILES: NC(=O)C1CCCC=C1
Rotational constants A, B, C (GHz): 3.29697, 1.0923, 0.96625
Dipole moment mu (Debye): 3.2351
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1290.1287
Zero-point vibrational energy (Hartree): 0.172389
Internal energy at 0 K (Hartree): -403.205498
Internal energy at 298.15 K (Hartree): -403.196363
Enthalpy at 298.15 K (Hartree): -403.195419
Free energy at 298.15 K (Hartree): -403.240458
Heat capacity at 298.15 K (cal/mol K): 33.699
Atomization energy at 0 K (kcal/mol): -1962.001642359
Atomization energy at 298.15 K (kcal/mol): -1974.044795087
Atomization enthalpy at 298.15 K (kcal/mol): -1985.30669911
Atomization free energy at 298.15 K (kcal/mol): -1827.690871017