Molecule SMILES: NC12CC1(CO)OC2=N
Rotational constants A, B, C (GHz): 2.74732, 1.29831, 1.0468
Dipole moment mu (Debye): 0.5636
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1166.1325
Zero-point vibrational energy (Hartree): 0.135562
Internal energy at 0 K (Hartree): -455.103377
Internal energy at 298.15 K (Hartree): -455.094541
Enthalpy at 298.15 K (Hartree): -455.093597
Free energy at 298.15 K (Hartree): -455.137108
Heat capacity at 298.15 K (cal/mol K): 32.99
Atomization energy at 0 K (kcal/mol): -1612.9823915771
Atomization energy at 298.15 K (kcal/mol): -1622.546256246
Atomization enthalpy at 298.15 K (kcal/mol): -1632.029172254
Atomization free energy at 298.15 K (kcal/mol): -1497.392723741