Molecule SMILES: CCCCC1NC1CO
Rotational constants A, B, C (GHz): 4.33263, 0.54875, 0.53101
Dipole moment mu (Debye): 2.2372
Isotropic polarizability alpha (Bohr^3): 87.08
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 2191.8285
Zero-point vibrational energy (Hartree): 0.216857
Internal energy at 0 K (Hartree): -405.526386
Internal energy at 298.15 K (Hartree): -405.515519
Enthalpy at 298.15 K (Hartree): -405.514575
Free energy at 298.15 K (Hartree): -405.563785
Heat capacity at 298.15 K (cal/mol K): 38.93
Atomization energy at 0 K (kcal/mol): -2162.676510523
Atomization energy at 298.15 K (kcal/mol): -2177.187028639
Atomization enthalpy at 298.15 K (kcal/mol): -2190.820916682
Atomization free energy at 298.15 K (kcal/mol): -2003.1543100881