Molecule SMILES: CCC1C=CCOC=N1
Rotational constants A, B, C (GHz): 2.9635, 1.21314, 0.95566
Dipole moment mu (Debye): 1.8339
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1288.4817
Zero-point vibrational energy (Hartree): 0.171623
Internal energy at 0 K (Hartree): -403.149929
Internal energy at 298.15 K (Hartree): -403.140965
Enthalpy at 298.15 K (Hartree): -403.140021
Free energy at 298.15 K (Hartree): -403.184641
Heat capacity at 298.15 K (cal/mol K): 32.941
Atomization energy at 0 K (kcal/mol): -1927.1315947381
Atomization energy at 298.15 K (kcal/mol): -1939.2820515051
Atomization enthalpy at 298.15 K (kcal/mol): -1950.543955528
Atomization free energy at 298.15 K (kcal/mol): -1792.6652011641