Molecule SMILES: COC(=O)C(=N)N1CC1
Rotational constants A, B, C (GHz): 3.79249, 1.08204, 0.86861
Dipole moment mu (Debye): 1.4696
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1319.261
Zero-point vibrational energy (Hartree): 0.134853
Internal energy at 0 K (Hartree): -455.139001
Internal energy at 298.15 K (Hartree): -455.129735
Enthalpy at 298.15 K (Hartree): -455.128791
Free energy at 298.15 K (Hartree): -455.174235
Heat capacity at 298.15 K (cal/mol K): 32.129
Atomization energy at 0 K (kcal/mol): -1635.3367721931
Atomization energy at 298.15 K (kcal/mol): -1644.630807992
Atomization enthalpy at 298.15 K (kcal/mol): -1654.113724
Atomization free energy at 298.15 K (kcal/mol): -1520.690250384