Molecule SMILES: CC1C2N=C(N)OC12C
Rotational constants A, B, C (GHz): 2.41952, 1.59336, 1.29243
Dipole moment mu (Debye): 1.6435
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1082.1763
Zero-point vibrational energy (Hartree): 0.159495
Internal energy at 0 K (Hartree): -419.225259
Internal energy at 298.15 K (Hartree): -419.21641
Enthalpy at 298.15 K (Hartree): -419.215466
Free energy at 298.15 K (Hartree): -419.258273
Heat capacity at 298.15 K (cal/mol K): 33.878
Atomization energy at 0 K (kcal/mol): -1825.797676364
Atomization energy at 298.15 K (kcal/mol): -1837.131116413
Atomization enthalpy at 298.15 K (kcal/mol): -1847.800024431
Atomization free energy at 298.15 K (kcal/mol): -1696.643146475