Molecule SMILES: C1OC11C2CC1C1NC21
Rotational constants A, B, C (GHz): 3.01787, 1.86229, 1.52167
Dipole moment mu (Debye): 2.9617
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 914.9535
Zero-point vibrational energy (Hartree): 0.14982
Internal energy at 0 K (Hartree): -401.861462
Internal energy at 298.15 K (Hartree): -401.854951
Enthalpy at 298.15 K (Hartree): -401.854006
Free energy at 298.15 K (Hartree): -401.891937
Heat capacity at 298.15 K (cal/mol K): 27.756
Atomization energy at 0 K (kcal/mol): -1746.4585759491
Atomization energy at 298.15 K (kcal/mol): -1758.3712068051
Atomization enthalpy at 298.15 K (kcal/mol): -1768.446491309
Atomization free energy at 298.15 K (kcal/mol): -1622.7043885141