Molecule SMILES: CCC1C2C(=N)OC12C
Rotational constants A, B, C (GHz): 2.09465, 1.5263, 1.04799
Dipole moment mu (Debye): 2.979
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1234.3866
Zero-point vibrational energy (Hartree): 0.169747
Internal energy at 0 K (Hartree): -403.136057
Internal energy at 298.15 K (Hartree): -403.126863
Enthalpy at 298.15 K (Hartree): -403.125919
Free energy at 298.15 K (Hartree): -403.170157
Heat capacity at 298.15 K (cal/mol K): 34.487
Atomization energy at 0 K (kcal/mol): -1918.42678989
Atomization energy at 298.15 K (kcal/mol): -1930.4329195871
Atomization enthalpy at 298.15 K (kcal/mol): -1941.69482361
Atomization free energy at 298.15 K (kcal/mol): -1783.5763608081