Molecule SMILES: CCC12C3CC1(O)CN23
Rotational constants A, B, C (GHz): 2.43222, 1.61291, 1.33978
Dipole moment mu (Debye): 1.927
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1070.6236
Zero-point vibrational energy (Hartree): 0.170373
Internal energy at 0 K (Hartree): -403.087798
Internal energy at 298.15 K (Hartree): -403.079071
Enthalpy at 298.15 K (Hartree): -403.078127
Free energy at 298.15 K (Hartree): -403.121143
Heat capacity at 298.15 K (cal/mol K): 33.397
Atomization energy at 0 K (kcal/mol): -1888.1438330591
Atomization energy at 298.15 K (kcal/mol): -1900.4430094591
Atomization enthalpy at 298.15 K (kcal/mol): -1911.704913482
Atomization free energy at 298.15 K (kcal/mol): -1752.8196346821