Molecule SMILES: O=C1NCC11COC=N1
Rotational constants A, B, C (GHz): 3.23133, 1.39803, 1.26225
Dipole moment mu (Debye): 3.7181
Isotropic polarizability alpha (Bohr^3): 66.74
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1006.4006
Zero-point vibrational energy (Hartree): 0.114331
Internal energy at 0 K (Hartree): -453.972985
Internal energy at 298.15 K (Hartree): -453.965484
Enthalpy at 298.15 K (Hartree): -453.96454
Free energy at 298.15 K (Hartree): -454.005559
Heat capacity at 298.15 K (cal/mol K): 27.294
Atomization energy at 0 K (kcal/mol): -1531.502857963
Atomization energy at 298.15 K (kcal/mol): -1540.1273416591
Atomization enthalpy at 298.15 K (kcal/mol): -1548.424265657
Atomization free energy at 298.15 K (kcal/mol): -1428.558123986