Molecule SMILES: OCC1=CCC2NC2C1
Rotational constants A, B, C (GHz): 3.50279, 1.11077, 0.92645
Dipole moment mu (Debye): 1.7528
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.04
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1294.1376
Zero-point vibrational energy (Hartree): 0.172518
Internal energy at 0 K (Hartree): -403.133433
Internal energy at 298.15 K (Hartree): -403.124884
Enthalpy at 298.15 K (Hartree): -403.12394
Free energy at 298.15 K (Hartree): -403.166876
Heat capacity at 298.15 K (cal/mol K): 32.56
Atomization energy at 0 K (kcal/mol): -1916.7802062741
Atomization energy at 298.15 K (kcal/mol): -1929.1910792761
Atomization enthalpy at 298.15 K (kcal/mol): -1940.452983299
Atomization free energy at 298.15 K (kcal/mol): -1781.5175037791