Molecule SMILES: CC1OC(=N)CCC=C1
Rotational constants A, B, C (GHz): 1.99242, 1.87473, 1.14814
Dipole moment mu (Debye): 2.5874
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1129.6488
Zero-point vibrational energy (Hartree): 0.171992
Internal energy at 0 K (Hartree): -403.162245
Internal energy at 298.15 K (Hartree): -403.153488
Enthalpy at 298.15 K (Hartree): -403.152544
Free energy at 298.15 K (Hartree): -403.196564
Heat capacity at 298.15 K (cal/mol K): 32.994
Atomization energy at 0 K (kcal/mol): -1934.859995582
Atomization energy at 298.15 K (kcal/mol): -1947.140346712
Atomization enthalpy at 298.15 K (kcal/mol): -1958.402250735
Atomization free energy at 298.15 K (kcal/mol): -1800.146990971