Molecule SMILES: CC12CNC1C(=N)OC2
Rotational constants A, B, C (GHz): 2.63127, 1.56096, 1.30541
Dipole moment mu (Debye): 3.5292
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1056.0308
Zero-point vibrational energy (Hartree): 0.161438
Internal energy at 0 K (Hartree): -419.20296
Internal energy at 298.15 K (Hartree): -419.194964
Enthalpy at 298.15 K (Hartree): -419.19402
Free energy at 298.15 K (Hartree): -419.23539
Heat capacity at 298.15 K (cal/mol K): 31.001
Atomization energy at 0 K (kcal/mol): -1811.8048531731
Atomization energy at 298.15 K (kcal/mol): -1823.6735583991
Atomization enthalpy at 298.15 K (kcal/mol): -1834.342466417
Atomization free energy at 298.15 K (kcal/mol): -1682.283858028