Molecule SMILES: CNC1=CC(=O)CC1C
Rotational constants A, B, C (GHz): 2.30231, 1.31294, 0.88784
Dipole moment mu (Debye): 6.2914
Isotropic polarizability alpha (Bohr^3): 86.08
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1336.1829
Zero-point vibrational energy (Hartree): 0.17081
Internal energy at 0 K (Hartree): -403.201781
Internal energy at 298.15 K (Hartree): -403.19205
Enthalpy at 298.15 K (Hartree): -403.191106
Free energy at 298.15 K (Hartree): -403.236959
Heat capacity at 298.15 K (cal/mol K): 35.103
Atomization energy at 0 K (kcal/mol): -1959.669191406
Atomization energy at 298.15 K (kcal/mol): -1971.33834877
Atomization enthalpy at 298.15 K (kcal/mol): -1982.600252793
Atomization free energy at 298.15 K (kcal/mol): -1825.495217026