Molecule SMILES: CC1(CO1)C12CN(C1)C2
Rotational constants A, B, C (GHz): 3.15181, 1.33677, 1.18873
Dipole moment mu (Debye): 2.1829
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1121.4405
Zero-point vibrational energy (Hartree): 0.170904
Internal energy at 0 K (Hartree): -403.047695
Internal energy at 298.15 K (Hartree): -403.039469
Enthalpy at 298.15 K (Hartree): -403.038525
Free energy at 298.15 K (Hartree): -403.080885
Heat capacity at 298.15 K (cal/mol K): 31.89
Atomization energy at 0 K (kcal/mol): -1862.978839632
Atomization energy at 298.15 K (kcal/mol): -1875.592398041
Atomization enthalpy at 298.15 K (kcal/mol): -1886.854302064
Atomization free energy at 298.15 K (kcal/mol): -1727.5573773601