Molecule SMILES: CN1CC2(C1)C(O)C2O
Rotational constants A, B, C (GHz): 3.26034, 1.03031, 0.98251
Dipole moment mu (Debye): 1.494
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1312.5517
Zero-point vibrational energy (Hartree): 0.169338
Internal energy at 0 K (Hartree): -440.222034
Internal energy at 298.15 K (Hartree): -440.212658
Enthalpy at 298.15 K (Hartree): -440.211714
Free energy at 298.15 K (Hartree): -440.256129
Heat capacity at 298.15 K (cal/mol K): 35.129
Atomization energy at 0 K (kcal/mol): -1835.7022784201
Atomization energy at 298.15 K (kcal/mol): -1847.59357397
Atomization enthalpy at 298.15 K (kcal/mol): -1858.855477993
Atomization free energy at 298.15 K (kcal/mol): -1700.592688121