Molecule SMILES: O=CC1C2C3CC3CN12
Rotational constants A, B, C (GHz): 2.91274, 1.4223, 1.26179
Dipole moment mu (Debye): 3.2549
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 1051.9718
Zero-point vibrational energy (Hartree): 0.148895
Internal energy at 0 K (Hartree): -401.90596
Internal energy at 298.15 K (Hartree): -401.898565
Enthalpy at 298.15 K (Hartree): -401.897621
Free energy at 298.15 K (Hartree): -401.938082
Heat capacity at 298.15 K (cal/mol K): 29.057
Atomization energy at 0 K (kcal/mol): -1774.3814714311
Atomization energy at 298.15 K (kcal/mol): -1785.7393843311
Atomization enthalpy at 298.15 K (kcal/mol): -1795.815296344
Atomization free energy at 298.15 K (kcal/mol): -1651.6607913191