Molecule SMILES: N=C1OCC11CN=CN1
Rotational constants A, B, C (GHz): 3.23121, 1.38887, 1.25943
Dipole moment mu (Debye): 2.5735
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1023.5813
Zero-point vibrational energy (Hartree): 0.12655
Internal energy at 0 K (Hartree): -434.069368
Internal energy at 298.15 K (Hartree): -434.061908
Enthalpy at 298.15 K (Hartree): -434.060964
Free energy at 298.15 K (Hartree): -434.101672
Heat capacity at 298.15 K (cal/mol K): 28.075
Atomization energy at 0 K (kcal/mol): -1579.713119415
Atomization energy at 298.15 K (kcal/mol): -1589.2518837241
Atomization enthalpy at 298.15 K (kcal/mol): -1598.141803727
Atomization free energy at 298.15 K (kcal/mol): -1469.861393875