Molecule SMILES: CCC1COC(=N)O1
Rotational constants A, B, C (GHz): 3.74898, 1.57791, 1.24973
Dipole moment mu (Debye): 4.2316
Isotropic polarizability alpha (Bohr^3): 65.65
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 999.3504
Zero-point vibrational energy (Hartree): 0.143003
Internal energy at 0 K (Hartree): -401.029016
Internal energy at 298.15 K (Hartree): -401.02124
Enthalpy at 298.15 K (Hartree): -401.020296
Free energy at 298.15 K (Hartree): -401.061679
Heat capacity at 298.15 K (cal/mol K): 28.177
Atomization energy at 0 K (kcal/mol): -1618.7724171201
Atomization energy at 298.15 K (kcal/mol): -1629.001441329
Atomization enthalpy at 298.15 K (kcal/mol): -1638.484984846
Atomization free energy at 298.15 K (kcal/mol): -1505.2623141101