Molecule SMILES: CCC1OC(=N)C1NC
Rotational constants A, B, C (GHz): 2.3753, 1.17757, 0.86236
Dipole moment mu (Debye): 1.8592
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1417.8633
Zero-point vibrational energy (Hartree): 0.182253
Internal energy at 0 K (Hartree): -420.401205
Internal energy at 298.15 K (Hartree): -420.391232
Enthalpy at 298.15 K (Hartree): -420.390288
Free energy at 298.15 K (Hartree): -420.436698
Heat capacity at 298.15 K (cal/mol K): 35.815
Atomization energy at 0 K (kcal/mol): -1935.862754964
Atomization energy at 298.15 K (kcal/mol): -1948.267980385
Atomization enthalpy at 298.15 K (kcal/mol): -1960.122880413
Atomization free energy at 298.15 K (kcal/mol): -1794.892858114