Molecule SMILES: CC12C3NC3C3C1OC23
Rotational constants A, B, C (GHz): 2.9164, 1.99098, 1.47452
Dipole moment mu (Debye): 2.9361
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 915.339
Zero-point vibrational energy (Hartree): 0.149044
Internal energy at 0 K (Hartree): -401.852568
Internal energy at 298.15 K (Hartree): -401.845861
Enthalpy at 298.15 K (Hartree): -401.844917
Free energy at 298.15 K (Hartree): -401.883153
Heat capacity at 298.15 K (cal/mol K): 28.394
Atomization energy at 0 K (kcal/mol): -1740.8775109031
Atomization energy at 298.15 K (kcal/mol): -1752.6671499951
Atomization enthalpy at 298.15 K (kcal/mol): -1762.743062008
Atomization free energy at 298.15 K (kcal/mol): -1617.192349458