Molecule SMILES: O=CC12CN1C1CCC21
Rotational constants A, B, C (GHz): 4.14122, 1.24963, 1.14957
Dipole moment mu (Debye): 4.013
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1096.1824
Zero-point vibrational energy (Hartree): 0.147999
Internal energy at 0 K (Hartree): -401.884212
Internal energy at 298.15 K (Hartree): -401.876708
Enthalpy at 298.15 K (Hartree): -401.875763
Free energy at 298.15 K (Hartree): -401.91615
Heat capacity at 298.15 K (cal/mol K): 29.412
Atomization energy at 0 K (kcal/mol): -1760.734405699
Atomization energy at 298.15 K (kcal/mol): -1772.023920118
Atomization enthalpy at 298.15 K (kcal/mol): -1782.099204622
Atomization free energy at 298.15 K (kcal/mol): -1637.8982639311