Molecule SMILES: NC12CCCC1OC2=O
Rotational constants A, B, C (GHz): 2.60254, 1.58659, 1.30944
Dipole moment mu (Debye): 4.3979
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1031.5679
Zero-point vibrational energy (Hartree): 0.149401
Internal energy at 0 K (Hartree): -439.119041
Internal energy at 298.15 K (Hartree): -439.11096
Enthalpy at 298.15 K (Hartree): -439.110015
Free energy at 298.15 K (Hartree): -439.151823
Heat capacity at 298.15 K (cal/mol K): 30.638
Atomization energy at 0 K (kcal/mol): -1771.415863897
Atomization energy at 298.15 K (kcal/mol): -1782.342678114
Atomization enthalpy at 298.15 K (kcal/mol): -1792.417962618
Atomization free energy at 298.15 K (kcal/mol): -1648.853316053