Molecule SMILES: CC1C2(C)OC=NC12C
Rotational constants A, B, C (GHz): 1.84022, 1.78702, 1.66437
Dipole moment mu (Debye): 1.6356
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1042.4545
Zero-point vibrational energy (Hartree): 0.169777
Internal energy at 0 K (Hartree): -403.163758
Internal energy at 298.15 K (Hartree): -403.154573
Enthalpy at 298.15 K (Hartree): -403.153629
Free energy at 298.15 K (Hartree): -403.19705
Heat capacity at 298.15 K (cal/mol K): 34.546
Atomization energy at 0 K (kcal/mol): -1935.809416699
Atomization energy at 298.15 K (kcal/mol): -1947.8211939771
Atomization enthalpy at 298.15 K (kcal/mol): -1959.083098
Atomization free energy at 298.15 K (kcal/mol): -1800.451960345