Molecule SMILES: NC1=CC(=O)OC2CC12
Rotational constants A, B, C (GHz): 2.54799, 1.68893, 1.10363
Dipole moment mu (Debye): 6.7767
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1061.3512
Zero-point vibrational energy (Hartree): 0.125959
Internal energy at 0 K (Hartree): -437.922011
Internal energy at 298.15 K (Hartree): -437.914509
Enthalpy at 298.15 K (Hartree): -437.913565
Free energy at 298.15 K (Hartree): -437.95386
Heat capacity at 298.15 K (cal/mol K): 29.653
Atomization energy at 0 K (kcal/mol): -1648.120385541
Atomization energy at 298.15 K (kcal/mol): -1657.633421981
Atomization enthalpy at 298.15 K (kcal/mol): -1666.523341984
Atomization free energy at 298.15 K (kcal/mol): -1538.343333572