Molecule SMILES: CCC1N=C(N)OC1C
Rotational constants A, B, C (GHz): 2.1354, 1.42204, 0.94005
Dipole moment mu (Debye): 1.6302
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1314.9054
Zero-point vibrational energy (Hartree): 0.183294
Internal energy at 0 K (Hartree): -420.44653
Internal energy at 298.15 K (Hartree): -420.437008
Enthalpy at 298.15 K (Hartree): -420.436064
Free energy at 298.15 K (Hartree): -420.480908
Heat capacity at 298.15 K (cal/mol K): 35.863
Atomization energy at 0 K (kcal/mol): -1964.304600389
Atomization energy at 298.15 K (kcal/mol): -1976.992832369
Atomization enthalpy at 298.15 K (kcal/mol): -1988.847732397
Atomization free energy at 298.15 K (kcal/mol): -1822.635031004