Molecule SMILES: CCC1COCOC=N1
Rotational constants A, B, C (GHz): 3.24587, 1.14066, 0.8914
Dipole moment mu (Debye): 1.362
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1329.4211
Zero-point vibrational energy (Hartree): 0.171905
Internal energy at 0 K (Hartree): -440.290127
Internal energy at 298.15 K (Hartree): -440.281336
Enthalpy at 298.15 K (Hartree): -440.280392
Free energy at 298.15 K (Hartree): -440.324085
Heat capacity at 298.15 K (cal/mol K): 32.541
Atomization energy at 0 K (kcal/mol): -1878.4312487571
Atomization energy at 298.15 K (kcal/mol): -1890.689637072
Atomization enthalpy at 298.15 K (kcal/mol): -1901.9515410951
Atomization free energy at 298.15 K (kcal/mol): -1743.2356897251