Molecule SMILES: CC1OC(=N)NC1C#N
Rotational constants A, B, C (GHz): 2.44394, 1.50201, 1.12321
Dipole moment mu (Debye): 3.7972
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1097.4087
Zero-point vibrational energy (Hartree): 0.125531
Internal energy at 0 K (Hartree): -434.103065
Internal energy at 298.15 K (Hartree): -434.094806
Enthalpy at 298.15 K (Hartree): -434.093862
Free energy at 298.15 K (Hartree): -434.136145
Heat capacity at 298.15 K (cal/mol K): 30.511
Atomization energy at 0 K (kcal/mol): -1600.858290188
Atomization energy at 298.15 K (kcal/mol): -1609.8956748061
Atomization enthalpy at 298.15 K (kcal/mol): -1618.785594809
Atomization free energy at 298.15 K (kcal/mol): -1491.493511632