Molecule SMILES: CCCCN1CC1
Rotational constants A, B, C (GHz): 9.27497, 1.00704, 0.96636
Dipole moment mu (Debye): 1.0427
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0912
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 1260.8928
Zero-point vibrational energy (Hartree): 0.182828
Internal energy at 0 K (Hartree): -291.01602
Internal energy at 298.15 K (Hartree): -291.007622
Enthalpy at 298.15 K (Hartree): -291.006678
Free energy at 298.15 K (Hartree): -291.049188
Heat capacity at 298.15 K (cal/mol K): 30.002
Atomization energy at 0 K (kcal/mol): -1787.1318268021
Atomization energy at 298.15 K (kcal/mol): -1799.6368261541
Atomization enthalpy at 298.15 K (kcal/mol): -1810.899985195
Atomization free energy at 298.15 K (kcal/mol): -1656.8358580421