Molecule SMILES: CCC1OC1C(=O)NC
Rotational constants A, B, C (GHz): 2.60024, 1.00802, 0.89497
Dipole moment mu (Debye): 2.5869
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1430.1202
Zero-point vibrational energy (Hartree): 0.169419
Internal energy at 0 K (Hartree): -440.304675
Internal energy at 298.15 K (Hartree): -440.294466
Enthalpy at 298.15 K (Hartree): -440.293522
Free energy at 298.15 K (Hartree): -440.340735
Heat capacity at 298.15 K (cal/mol K): 35.784
Atomization energy at 0 K (kcal/mol): -1887.560249689
Atomization energy at 298.15 K (kcal/mol): -1898.928830242
Atomization enthalpy at 298.15 K (kcal/mol): -1910.190734265
Atomization free energy at 298.15 K (kcal/mol): -1753.683714575