Molecule SMILES: CC1(C(=CC(=O)O1)N)C
Rotational constants A, B, C (GHz): 2.48459, 1.4954, 1.17253
Dipole moment mu (Debye): 6.8
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1106.7044
Zero-point vibrational energy (Hartree): 0.146806
Internal energy at 0 K (Hartree): -439.15615
Internal energy at 298.15 K (Hartree): -439.147143
Enthalpy at 298.15 K (Hartree): -439.146198
Free energy at 298.15 K (Hartree): -439.18919
Heat capacity at 298.15 K (cal/mol K): 34.539
Atomization energy at 0 K (kcal/mol): -1794.7020953781
Atomization energy at 298.15 K (kcal/mol): -1805.047836261
Atomization enthalpy at 298.15 K (kcal/mol): -1815.1231207651
Atomization free energy at 298.15 K (kcal/mol): -1672.301444856