Molecule SMILES: C1OC1C1C2C3NC3C12
Rotational constants A, B, C (GHz): 3.70986, 1.27461, 1.15307
Dipole moment mu (Debye): 3.6481
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1095.9697
Zero-point vibrational energy (Hartree): 0.147872
Internal energy at 0 K (Hartree): -401.821152
Internal energy at 298.15 K (Hartree): -401.813769
Enthalpy at 298.15 K (Hartree): -401.812825
Free energy at 298.15 K (Hartree): -401.853518
Heat capacity at 298.15 K (cal/mol K): 29.265
Atomization energy at 0 K (kcal/mol): -1721.1636881591
Atomization energy at 298.15 K (kcal/mol): -1732.5291311671
Atomization enthalpy at 298.15 K (kcal/mol): -1742.60504318
Atomization free energy at 298.15 K (kcal/mol): -1598.5961202431