Molecule SMILES: CCC1C2CC(=N)OC12
Rotational constants A, B, C (GHz): 2.6154, 1.33736, 1.14924
Dipole moment mu (Debye): 2.9157
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1178.3074
Zero-point vibrational energy (Hartree): 0.172001
Internal energy at 0 K (Hartree): -403.159837
Internal energy at 298.15 K (Hartree): -403.151353
Enthalpy at 298.15 K (Hartree): -403.150409
Free energy at 298.15 K (Hartree): -403.19364
Heat capacity at 298.15 K (cal/mol K): 32.263
Atomization energy at 0 K (kcal/mol): -1933.34895391
Atomization energy at 298.15 K (kcal/mol): -1945.800614997
Atomization enthalpy at 298.15 K (kcal/mol): -1957.06251902
Atomization free energy at 298.15 K (kcal/mol): -1798.3121546551