Molecule SMILES: CCc1cnoc1NC
Rotational constants A, B, C (GHz): 2.16643, 1.42528, 0.92227
Dipole moment mu (Debye): 3.9897
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.1998
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1305.9358
Zero-point vibrational energy (Hartree): 0.159186
Internal energy at 0 K (Hartree): -419.206274
Internal energy at 298.15 K (Hartree): -419.19679
Enthalpy at 298.15 K (Hartree): -419.195845
Free energy at 298.15 K (Hartree): -419.241493
Heat capacity at 298.15 K (cal/mol K): 33.715
Atomization energy at 0 K (kcal/mol): -1813.884417999
Atomization energy at 298.15 K (kcal/mol): -1824.8193898331
Atomization enthalpy at 298.15 K (kcal/mol): -1835.4876703421
Atomization free energy at 298.15 K (kcal/mol): -1686.113545455