Molecule SMILES: CCC12CN3CC3C1O2
Rotational constants A, B, C (GHz): 3.86876, 1.23805, 1.12348
Dipole moment mu (Debye): 1.3219
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1163.8712
Zero-point vibrational energy (Hartree): 0.171612
Internal energy at 0 K (Hartree): -403.114123
Internal energy at 298.15 K (Hartree): -403.106065
Enthalpy at 298.15 K (Hartree): -403.10512
Free energy at 298.15 K (Hartree): -403.146718
Heat capacity at 298.15 K (cal/mol K): 31.658
Atomization energy at 0 K (kcal/mol): -1904.663007484
Atomization energy at 298.15 K (kcal/mol): -1917.3819874051
Atomization enthalpy at 298.15 K (kcal/mol): -1928.643263919
Atomization free energy at 298.15 K (kcal/mol): -1768.8681773571