Molecule SMILES: CC1=CCC2N=COC12
Rotational constants A, B, C (GHz): 2.70462, 1.80234, 1.23062
Dipole moment mu (Debye): 1.8091
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1027.3183
Zero-point vibrational energy (Hartree): 0.150038
Internal energy at 0 K (Hartree): -401.988137
Internal energy at 298.15 K (Hartree): -401.980679
Enthalpy at 298.15 K (Hartree): -401.979735
Free energy at 298.15 K (Hartree): -402.020159
Heat capacity at 298.15 K (cal/mol K): 28.791
Atomization energy at 0 K (kcal/mol): -1825.948278524
Atomization energy at 298.15 K (kcal/mol): -1837.2666583571
Atomization enthalpy at 298.15 K (kcal/mol): -1847.34257037
Atomization free energy at 298.15 K (kcal/mol): -1703.164847512