Molecule SMILES: CN=C(NCC#C)OC
Rotational constants A, B, C (GHz): 2.3478, 1.07525, 0.8459
Dipole moment mu (Debye): 1.9866
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1431.8402
Zero-point vibrational energy (Hartree): 0.156323
Internal energy at 0 K (Hartree): -419.158516
Internal energy at 298.15 K (Hartree): -419.147617
Enthalpy at 298.15 K (Hartree): -419.146673
Free energy at 298.15 K (Hartree): -419.196091
Heat capacity at 298.15 K (cal/mol K): 37.127
Atomization energy at 0 K (kcal/mol): -1783.9158431771
Atomization energy at 298.15 K (kcal/mol): -1793.962889776
Atomization enthalpy at 298.15 K (kcal/mol): -1804.631797794
Atomization free energy at 298.15 K (kcal/mol): -1657.6233818371