Molecule SMILES: COC1=NCC2C(C)N12
Rotational constants A, B, C (GHz): 2.88464, 1.39737, 1.21744
Dipole moment mu (Debye): 1.368
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1117.2501
Zero-point vibrational energy (Hartree): 0.160248
Internal energy at 0 K (Hartree): -419.19735
Internal energy at 298.15 K (Hartree): -419.188859
Enthalpy at 298.15 K (Hartree): -419.187915
Free energy at 298.15 K (Hartree): -419.230387
Heat capacity at 298.15 K (cal/mol K): 31.697
Atomization energy at 0 K (kcal/mol): -1808.284527683
Atomization energy at 298.15 K (kcal/mol): -1819.8426159541
Atomization enthalpy at 298.15 K (kcal/mol): -1830.511523972
Atomization free energy at 298.15 K (kcal/mol): -1679.144430501