Molecule SMILES: OC1CN2C3CC3(O)C12
Rotational constants A, B, C (GHz): 2.63677, 1.88457, 1.30593
Dipole moment mu (Debye): 3.0954
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2018
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 978.8443
Zero-point vibrational energy (Hartree): 0.147974
Internal energy at 0 K (Hartree): -439.007656
Internal energy at 298.15 K (Hartree): -438.999942
Enthalpy at 298.15 K (Hartree): -438.998998
Free energy at 298.15 K (Hartree): -439.039511
Heat capacity at 298.15 K (cal/mol K): 31.006
Atomization energy at 0 K (kcal/mol): -1701.520773932
Atomization energy at 298.15 K (kcal/mol): -1712.677883952
Atomization enthalpy at 298.15 K (kcal/mol): -1722.753795965
Atomization free energy at 298.15 K (kcal/mol): -1578.376525245