Molecule SMILES: CC1C2OC(=N)C12N
Rotational constants A, B, C (GHz): 2.67738, 2.18464, 1.68625
Dipole moment mu (Debye): 1.5766
Isotropic polarizability alpha (Bohr^3): 66.31
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 847.8048
Zero-point vibrational energy (Hartree): 0.1306
Internal energy at 0 K (Hartree): -379.888224
Internal energy at 298.15 K (Hartree): -379.88052
Enthalpy at 298.15 K (Hartree): -379.879576
Free energy at 298.15 K (Hartree): -379.919862
Heat capacity at 298.15 K (cal/mol K): 29.174
Atomization energy at 0 K (kcal/mol): -1518.495851411
Atomization energy at 298.15 K (kcal/mol): -1527.881503524
Atomization enthalpy at 298.15 K (kcal/mol): -1536.772051036
Atomization free energy at 298.15 K (kcal/mol): -1410.975949315