Molecule SMILES: CCCC1OCC(=N)O1
Rotational constants A, B, C (GHz): 3.26693, 0.92189, 0.79888
Dipole moment mu (Debye): 2.2137
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1503.2827
Zero-point vibrational energy (Hartree): 0.170847
Internal energy at 0 K (Hartree): -440.309991
Internal energy at 298.15 K (Hartree): -440.300743
Enthalpy at 298.15 K (Hartree): -440.299799
Free energy at 298.15 K (Hartree): -440.345058
Heat capacity at 298.15 K (cal/mol K): 33.355
Atomization energy at 0 K (kcal/mol): -1890.8960875331
Atomization energy at 298.15 K (kcal/mol): -1902.8677042351
Atomization enthalpy at 298.15 K (kcal/mol): -1914.1296082581
Atomization free energy at 298.15 K (kcal/mol): -1756.396435982