Molecule SMILES: N=C1OCC2NC12C#C
Rotational constants A, B, C (GHz): 2.72049, 1.66031, 1.18702
Dipole moment mu (Debye): 3.6461
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1019.5887
Zero-point vibrational energy (Hartree): 0.11316
Internal energy at 0 K (Hartree): -416.758135
Internal energy at 298.15 K (Hartree): -416.750519
Enthalpy at 298.15 K (Hartree): -416.749575
Free energy at 298.15 K (Hartree): -416.790185
Heat capacity at 298.15 K (cal/mol K): 29.267
Atomization energy at 0 K (kcal/mol): -1533.358402076
Atomization energy at 298.15 K (kcal/mol): -1541.911349746
Atomization enthalpy at 298.15 K (kcal/mol): -1550.208273744
Atomization free energy at 298.15 K (kcal/mol): -1430.340877055