Molecule SMILES: CCC1COC(=N)C1=O
Rotational constants A, B, C (GHz): 3.07822, 1.23883, 0.9201
Dipole moment mu (Debye): 4.3709
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0681
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1262.5911
Zero-point vibrational energy (Hartree): 0.147634
Internal energy at 0 K (Hartree): -439.119497
Internal energy at 298.15 K (Hartree): -439.110752
Enthalpy at 298.15 K (Hartree): -439.109808
Free energy at 298.15 K (Hartree): -439.153457
Heat capacity at 298.15 K (cal/mol K): 31.897
Atomization energy at 0 K (kcal/mol): -1771.7020080011
Atomization energy at 298.15 K (kcal/mol): -1782.212156242
Atomization enthalpy at 298.15 K (kcal/mol): -1792.288068255
Atomization free energy at 298.15 K (kcal/mol): -1649.878665759