Molecule SMILES: COC(=N)N1CC(=O)C1
Rotational constants A, B, C (GHz): 4.57104, 0.92115, 0.79169
Dipole moment mu (Debye): 0.8651
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1399.8534
Zero-point vibrational energy (Hartree): 0.134605
Internal energy at 0 K (Hartree): -455.14462
Internal energy at 298.15 K (Hartree): -455.135624
Enthalpy at 298.15 K (Hartree): -455.134679
Free energy at 298.15 K (Hartree): -455.179007
Heat capacity at 298.15 K (cal/mol K): 31.913
Atomization energy at 0 K (kcal/mol): -1638.862745264
Atomization energy at 298.15 K (kcal/mol): -1648.3262084931
Atomization enthalpy at 298.15 K (kcal/mol): -1657.808496992
Atomization free energy at 298.15 K (kcal/mol): -1523.684723332