Molecule SMILES: CCCCN=C(C=O)N
Rotational constants A, B, C (GHz): 4.64901, 0.57339, 0.56144
Dipole moment mu (Debye): 2.8246
Isotropic polarizability alpha (Bohr^3): 85.85
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0593
HOMO-LUMO gap (Hartree): 0.1829
Electronic spatial extent r2 (Bohr^2): 2041.8185
Zero-point vibrational energy (Hartree): 0.180793
Internal energy at 0 K (Hartree): -420.430715
Internal energy at 298.15 K (Hartree): -420.419985
Enthalpy at 298.15 K (Hartree): -420.419041
Free energy at 298.15 K (Hartree): -420.467767
Heat capacity at 298.15 K (cal/mol K): 37.861
Atomization energy at 0 K (kcal/mol): -1954.3805455541
Atomization energy at 298.15 K (kcal/mol): -1966.310746662
Atomization enthalpy at 298.15 K (kcal/mol): -1978.16564669
Atomization free energy at 298.15 K (kcal/mol): -1814.388935235