Molecule SMILES: OC1CC=CC2(CN2)C1
Rotational constants A, B, C (GHz): 2.83485, 1.31514, 0.99467
Dipole moment mu (Debye): 2.7511
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1217.7219
Zero-point vibrational energy (Hartree): 0.172692
Internal energy at 0 K (Hartree): -403.137434
Internal energy at 298.15 K (Hartree): -403.129245
Enthalpy at 298.15 K (Hartree): -403.1283
Free energy at 298.15 K (Hartree): -403.169921
Heat capacity at 298.15 K (cal/mol K): 32.709
Atomization energy at 0 K (kcal/mol): -1919.2908697831
Atomization energy at 298.15 K (kcal/mol): -1931.9276460251
Atomization enthalpy at 298.15 K (kcal/mol): -1943.188922539
Atomization free energy at 298.15 K (kcal/mol): -1783.428268684