Molecule SMILES: C1C23CCOC12C1NC31
Rotational constants A, B, C (GHz): 3.65619, 1.6146, 1.52416
Dipole moment mu (Debye): 1.9475
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.1928
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 927.4004
Zero-point vibrational energy (Hartree): 0.149515
Internal energy at 0 K (Hartree): -401.844328
Internal energy at 298.15 K (Hartree): -401.83762
Enthalpy at 298.15 K (Hartree): -401.836676
Free energy at 298.15 K (Hartree): -401.874953
Heat capacity at 298.15 K (cal/mol K): 28.294
Atomization energy at 0 K (kcal/mol): -1735.7068367431
Atomization energy at 298.15 K (kcal/mol): -1747.4958483261
Atomization enthalpy at 298.15 K (kcal/mol): -1757.571760339
Atomization free energy at 298.15 K (kcal/mol): -1612.046775658