Molecule SMILES: CC12C3C(O)C1(C)CN23
Rotational constants A, B, C (GHz): 2.12911, 1.68639, 1.57865
Dipole moment mu (Debye): 1.5819
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1026.8828
Zero-point vibrational energy (Hartree): 0.170078
Internal energy at 0 K (Hartree): -403.089234
Internal energy at 298.15 K (Hartree): -403.080526
Enthalpy at 298.15 K (Hartree): -403.079582
Free energy at 298.15 K (Hartree): -403.121815
Heat capacity at 298.15 K (cal/mol K): 34.06
Atomization energy at 0 K (kcal/mol): -1889.044935983
Atomization energy at 298.15 K (kcal/mol): -1901.3560350541
Atomization enthalpy at 298.15 K (kcal/mol): -1912.617939077
Atomization free energy at 298.15 K (kcal/mol): -1753.2413207301