Molecule SMILES: CC12C3C4C(O)C1C4N23
Rotational constants A, B, C (GHz): 2.7256, 1.90811, 1.49258
Dipole moment mu (Debye): 0.5148
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 933.0159
Zero-point vibrational energy (Hartree): 0.148587
Internal energy at 0 K (Hartree): -401.86654
Internal energy at 298.15 K (Hartree): -401.859326
Enthalpy at 298.15 K (Hartree): -401.858381
Free energy at 298.15 K (Hartree): -401.897813
Heat capacity at 298.15 K (cal/mol K): 29.306
Atomization energy at 0 K (kcal/mol): -1749.6450666511
Atomization energy at 298.15 K (kcal/mol): -1761.1165586801
Atomization enthalpy at 298.15 K (kcal/mol): -1771.191843184
Atomization free energy at 298.15 K (kcal/mol): -1626.391631398