Molecule SMILES: CCCN1CC1CCO
Rotational constants A, B, C (GHz): 2.40546, 0.75515, 0.61546
Dipole moment mu (Debye): 0.7578
Isotropic polarizability alpha (Bohr^3): 87.27
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1898.0288
Zero-point vibrational energy (Hartree): 0.215784
Internal energy at 0 K (Hartree): -405.514654
Internal energy at 298.15 K (Hartree): -405.503688
Enthalpy at 298.15 K (Hartree): -405.502743
Free energy at 298.15 K (Hartree): -405.551792
Heat capacity at 298.15 K (cal/mol K): 39.239
Atomization energy at 0 K (kcal/mol): -2155.314574935
Atomization energy at 298.15 K (kcal/mol): -2169.7629696601
Atomization enthalpy at 298.15 K (kcal/mol): -2183.396230194
Atomization free energy at 298.15 K (kcal/mol): -1995.628594651