Molecule SMILES: C1CC1NC(=O)N
Rotational constants A, B, C (GHz): 6.69202, 1.6482, 1.41819
Dipole moment mu (Debye): 3.7334
Isotropic polarizability alpha (Bohr^3): 57.85
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 851.1394
Zero-point vibrational energy (Hartree): 0.125493
Internal energy at 0 K (Hartree): -341.85849
Internal energy at 298.15 K (Hartree): -341.850857
Enthalpy at 298.15 K (Hartree): -341.849913
Free energy at 298.15 K (Hartree): -341.890788
Heat capacity at 298.15 K (cal/mol K): 27.301
Atomization energy at 0 K (kcal/mol): -1403.685549753
Atomization energy at 298.15 K (kcal/mol): -1412.226574752
Atomization enthalpy at 298.15 K (kcal/mol): -1420.524753768
Atomization free energy at 298.15 K (kcal/mol): -1305.706922002