Molecule SMILES: c1c(c(co1)N)CC=O
Rotational constants A, B, C (GHz): 3.20346, 1.24067, 0.95079
Dipole moment mu (Debye): 1.7103
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.1958
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.1638
Electronic spatial extent r2 (Bohr^2): 1181.8075
Zero-point vibrational energy (Hartree): 0.124012
Internal energy at 0 K (Hartree): -437.912975
Internal energy at 298.15 K (Hartree): -437.904392
Enthalpy at 298.15 K (Hartree): -437.903448
Free energy at 298.15 K (Hartree): -437.946846
Heat capacity at 298.15 K (cal/mol K): 31.265
Atomization energy at 0 K (kcal/mol): -1642.4502142171
Atomization energy at 298.15 K (kcal/mol): -1651.284913428
Atomization enthalpy at 298.15 K (kcal/mol): -1660.174833431
Atomization free energy at 298.15 K (kcal/mol): -1533.941985446