Molecule SMILES: O=CCCC1CN2CC12
Rotational constants A, B, C (GHz): 5.42865, 0.67084, 0.65128
Dipole moment mu (Debye): 1.452
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1710.7663
Zero-point vibrational energy (Hartree): 0.17036
Internal energy at 0 K (Hartree): -403.106836
Internal energy at 298.15 K (Hartree): -403.097909
Enthalpy at 298.15 K (Hartree): -403.096965
Free energy at 298.15 K (Hartree): -403.141915
Heat capacity at 298.15 K (cal/mol K): 32.362
Atomization energy at 0 K (kcal/mol): -1900.0903494011
Atomization energy at 298.15 K (kcal/mol): -1912.2640240011
Atomization enthalpy at 298.15 K (kcal/mol): -1923.525928024
Atomization free energy at 298.15 K (kcal/mol): -1765.85425163