Molecule SMILES: CCC12OC(=N)C1C2C
Rotational constants A, B, C (GHz): 2.4571, 1.3486, 1.08499
Dipole moment mu (Debye): 3.0513
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1223.6338
Zero-point vibrational energy (Hartree): 0.169747
Internal energy at 0 K (Hartree): -403.136137
Internal energy at 298.15 K (Hartree): -403.126897
Enthalpy at 298.15 K (Hartree): -403.125953
Free energy at 298.15 K (Hartree): -403.170171
Heat capacity at 298.15 K (cal/mol K): 34.54
Atomization energy at 0 K (kcal/mol): -1918.4769906101
Atomization energy at 298.15 K (kcal/mol): -1930.454254893
Atomization enthalpy at 298.15 K (kcal/mol): -1941.716158916
Atomization free energy at 298.15 K (kcal/mol): -1783.585145934