Molecule SMILES: N=C1COCC(N1)C=O
Rotational constants A, B, C (GHz): 2.95438, 1.26417, 1.02555
Dipole moment mu (Debye): 1.7972
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1163.0203
Zero-point vibrational energy (Hartree): 0.136665
Internal energy at 0 K (Hartree): -455.152739
Internal energy at 298.15 K (Hartree): -455.14433
Enthalpy at 298.15 K (Hartree): -455.143385
Free energy at 298.15 K (Hartree): -455.187138
Heat capacity at 298.15 K (cal/mol K): 30.479
Atomization energy at 0 K (kcal/mol): -1643.957490835
Atomization energy at 298.15 K (kcal/mol): -1653.789301847
Atomization enthalpy at 298.15 K (kcal/mol): -1663.271590346
Atomization free energy at 298.15 K (kcal/mol): -1528.786999011