Molecule SMILES: OC1CCCCNC1=O
Rotational constants A, B, C (GHz): 2.38725, 1.51395, 1.0182
Dipole moment mu (Debye): 4.5306
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1186.9816
Zero-point vibrational energy (Hartree): 0.173547
Internal energy at 0 K (Hartree): -440.337487
Internal energy at 298.15 K (Hartree): -440.329133
Enthalpy at 298.15 K (Hartree): -440.328189
Free energy at 298.15 K (Hartree): -440.370302
Heat capacity at 298.15 K (cal/mol K): 32.797
Atomization energy at 0 K (kcal/mol): -1908.1500749971
Atomization energy at 298.15 K (kcal/mol): -1920.6826847451
Atomization enthalpy at 298.15 K (kcal/mol): -1931.944588768
Atomization free energy at 298.15 K (kcal/mol): -1772.237273178