Molecule SMILES: C1OC11C2C3CC1N23
Rotational constants A, B, C (GHz): 4.91906, 1.99734, 1.83295
Dipole moment mu (Debye): 3.0236
Isotropic polarizability alpha (Bohr^3): 63.96
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 748.3617
Zero-point vibrational energy (Hartree): 0.120064
Internal energy at 0 K (Hartree): -362.569059
Internal energy at 298.15 K (Hartree): -362.563205
Enthalpy at 298.15 K (Hartree): -362.562261
Free energy at 298.15 K (Hartree): -362.598783
Heat capacity at 298.15 K (cal/mol K): 23.594
Atomization energy at 0 K (kcal/mol): -1467.163732684
Atomization energy at 298.15 K (kcal/mol): -1476.822351212
Atomization enthalpy at 298.15 K (kcal/mol): -1485.119902719
Atomization free energy at 298.15 K (kcal/mol): -1365.436366167