Molecule SMILES: O=CNCCCC1CO1
Rotational constants A, B, C (GHz): 5.8817, 0.52121, 0.50801
Dipole moment mu (Debye): 2.4166
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 2124.5701
Zero-point vibrational energy (Hartree): 0.170189
Internal energy at 0 K (Hartree): -440.288782
Internal energy at 298.15 K (Hartree): -440.278831
Enthalpy at 298.15 K (Hartree): -440.277887
Free energy at 298.15 K (Hartree): -440.326265
Heat capacity at 298.15 K (cal/mol K): 34.335
Atomization energy at 0 K (kcal/mol): -1877.5872491521
Atomization energy at 298.15 K (kcal/mol): -1889.1177270271
Atomization enthalpy at 298.15 K (kcal/mol): -1900.37963105
Atomization free energy at 298.15 K (kcal/mol): -1744.603659345