Molecule SMILES: OCC1=CCCC2NC12
Rotational constants A, B, C (GHz): 2.8484, 1.2662, 0.95308
Dipole moment mu (Debye): 1.8463
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1258.2863
Zero-point vibrational energy (Hartree): 0.173038
Internal energy at 0 K (Hartree): -403.13032
Internal energy at 298.15 K (Hartree): -403.121946
Enthalpy at 298.15 K (Hartree): -403.121002
Free energy at 298.15 K (Hartree): -403.163412
Heat capacity at 298.15 K (cal/mol K): 32.396
Atomization energy at 0 K (kcal/mol): -1914.826770757
Atomization energy at 298.15 K (kcal/mol): -1927.347457834
Atomization enthalpy at 298.15 K (kcal/mol): -1938.609361857
Atomization free energy at 298.15 K (kcal/mol): -1779.3438126031