Molecule SMILES: CC(C)C12CC1OC2=N
Rotational constants A, B, C (GHz): 2.54812, 1.44052, 1.08001
Dipole moment mu (Debye): 2.4651
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1183.3143
Zero-point vibrational energy (Hartree): 0.169946
Internal energy at 0 K (Hartree): -403.12865
Internal energy at 298.15 K (Hartree): -403.119654
Enthalpy at 298.15 K (Hartree): -403.11871
Free energy at 298.15 K (Hartree): -403.162326
Heat capacity at 298.15 K (cal/mol K): 34.3
Atomization energy at 0 K (kcal/mol): -1913.7788307271
Atomization energy at 298.15 K (kcal/mol): -1925.9092072061
Atomization enthalpy at 298.15 K (kcal/mol): -1937.171111229
Atomization free energy at 298.15 K (kcal/mol): -1778.6623378291