Molecule SMILES: N=C1NC2COC12C#C
Rotational constants A, B, C (GHz): 2.27394, 1.80302, 1.28809
Dipole moment mu (Debye): 3.9746
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1001.9915
Zero-point vibrational energy (Hartree): 0.111923
Internal energy at 0 K (Hartree): -416.728151
Internal energy at 298.15 K (Hartree): -416.720326
Enthalpy at 298.15 K (Hartree): -416.719382
Free energy at 298.15 K (Hartree): -416.760403
Heat capacity at 298.15 K (cal/mol K): 29.923
Atomization energy at 0 K (kcal/mol): -1514.54317222
Atomization energy at 298.15 K (kcal/mol): -1522.964970509
Atomization enthalpy at 298.15 K (kcal/mol): -1531.261894507
Atomization free energy at 298.15 K (kcal/mol): -1411.652404017