Molecule SMILES: N=C1OC=CN1CC#C
Rotational constants A, B, C (GHz): 3.38594, 1.221, 0.93516
Dipole moment mu (Debye): 2.8908
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.1945
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1191.2232
Zero-point vibrational energy (Hartree): 0.11205
Internal energy at 0 K (Hartree): -416.785685
Internal energy at 298.15 K (Hartree): -416.777405
Enthalpy at 298.15 K (Hartree): -416.776461
Free energy at 298.15 K (Hartree): -416.819695
Heat capacity at 298.15 K (cal/mol K): 30.365
Atomization energy at 0 K (kcal/mol): -1550.646275026
Atomization energy at 298.15 K (kcal/mol): -1558.78255672
Atomization enthalpy at 298.15 K (kcal/mol): -1567.079480718
Atomization free energy at 298.15 K (kcal/mol): -1448.858667645