Molecule SMILES: CC1C2OC(=N)C2N1C
Rotational constants A, B, C (GHz): 2.50265, 1.53146, 1.15675
Dipole moment mu (Debye): 3.0664
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1128.9939
Zero-point vibrational energy (Hartree): 0.158771
Internal energy at 0 K (Hartree): -419.173505
Internal energy at 298.15 K (Hartree): -419.164924
Enthalpy at 298.15 K (Hartree): -419.16398
Free energy at 298.15 K (Hartree): -419.206629
Heat capacity at 298.15 K (cal/mol K): 32.356
Atomization energy at 0 K (kcal/mol): -1793.321575578
Atomization energy at 298.15 K (kcal/mol): -1804.823188039
Atomization enthalpy at 298.15 K (kcal/mol): -1815.492096057
Atomization free energy at 298.15 K (kcal/mol): -1664.236071679