Molecule SMILES: CCCC1CN1C
Rotational constants A, B, C (GHz): 5.22346, 1.39639, 1.22988
Dipole moment mu (Debye): 1.2192
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1048.1442
Zero-point vibrational energy (Hartree): 0.182492
Internal energy at 0 K (Hartree): -291.01475
Internal energy at 298.15 K (Hartree): -291.006271
Enthalpy at 298.15 K (Hartree): -291.005326
Free energy at 298.15 K (Hartree): -291.047664
Heat capacity at 298.15 K (cal/mol K): 30.688
Atomization energy at 0 K (kcal/mol): -1786.334890372
Atomization energy at 298.15 K (kcal/mol): -1798.7890614951
Atomization enthalpy at 298.15 K (kcal/mol): -1810.051593027
Atomization free energy at 298.15 K (kcal/mol): -1655.879534326