Molecule SMILES: CCCC1OC(=N)C1N
Rotational constants A, B, C (GHz): 2.98243, 0.90244, 0.77906
Dipole moment mu (Debye): 1.6372
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1555.1441
Zero-point vibrational energy (Hartree): 0.18255
Internal energy at 0 K (Hartree): -420.409147
Internal energy at 298.15 K (Hartree): -420.399168
Enthalpy at 298.15 K (Hartree): -420.398224
Free energy at 298.15 K (Hartree): -420.444732
Heat capacity at 298.15 K (cal/mol K): 36.101
Atomization energy at 0 K (kcal/mol): -1940.8464314421
Atomization energy at 298.15 K (kcal/mol): -1953.247891809
Atomization enthalpy at 298.15 K (kcal/mol): -1965.1027918371
Atomization free energy at 298.15 K (kcal/mol): -1799.93426542