Molecule SMILES: CC1(O)CC2C3C1CN23
Rotational constants A, B, C (GHz): 2.98382, 1.62353, 1.46687
Dipole moment mu (Debye): 2.5576
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 984.9818
Zero-point vibrational energy (Hartree): 0.172118
Internal energy at 0 K (Hartree): -403.112153
Internal energy at 298.15 K (Hartree): -403.104431
Enthalpy at 298.15 K (Hartree): -403.103487
Free energy at 298.15 K (Hartree): -403.143676
Heat capacity at 298.15 K (cal/mol K): 31.899
Atomization energy at 0 K (kcal/mol): -1903.426814754
Atomization energy at 298.15 K (kcal/mol): -1916.356637699
Atomization enthalpy at 298.15 K (kcal/mol): -1927.618541722
Atomization free energy at 298.15 K (kcal/mol): -1766.9592949791