Molecule SMILES: c1c(n[nH]n1)NCC=O
Rotational constants A, B, C (GHz): 4.18227, 0.97333, 0.8188
Dipole moment mu (Debye): 2.8672
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 1312.4451
Zero-point vibrational energy (Hartree): 0.113805
Internal energy at 0 K (Hartree): -450.122973
Internal energy at 298.15 K (Hartree): -450.114771
Enthalpy at 298.15 K (Hartree): -450.113827
Free energy at 298.15 K (Hartree): -450.157203
Heat capacity at 298.15 K (cal/mol K): 28.793
Atomization energy at 0 K (kcal/mol): -1464.746568016
Atomization energy at 298.15 K (kcal/mol): -1472.930540394
Atomization enthalpy at 298.15 K (kcal/mol): -1481.227464392
Atomization free energy at 298.15 K (kcal/mol): -1362.480798777