Molecule SMILES: O=C1CC2C1C1CCN21
Rotational constants A, B, C (GHz): 2.94973, 1.63686, 1.45976
Dipole moment mu (Debye): 1.4046
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 959.7057
Zero-point vibrational energy (Hartree): 0.14879
Internal energy at 0 K (Hartree): -401.895916
Internal energy at 298.15 K (Hartree): -401.888826
Enthalpy at 298.15 K (Hartree): -401.887881
Free energy at 298.15 K (Hartree): -401.927761
Heat capacity at 298.15 K (cal/mol K): 28.355
Atomization energy at 0 K (kcal/mol): -1768.0787710351
Atomization energy at 298.15 K (kcal/mol): -1779.62807418
Atomization enthalpy at 298.15 K (kcal/mol): -1789.703358684
Atomization free energy at 298.15 K (kcal/mol): -1645.18427093