Molecule SMILES: CC1(CCNC(=O)O1)C
Rotational constants A, B, C (GHz): 2.45247, 1.49982, 1.18428
Dipole moment mu (Debye): 5.1567
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1130.085
Zero-point vibrational energy (Hartree): 0.171384
Internal energy at 0 K (Hartree): -440.352073
Internal energy at 298.15 K (Hartree): -440.343063
Enthalpy at 298.15 K (Hartree): -440.342118
Free energy at 298.15 K (Hartree): -440.385541
Heat capacity at 298.15 K (cal/mol K): 34.398
Atomization energy at 0 K (kcal/mol): -1917.3029212711
Atomization energy at 298.15 K (kcal/mol): -1929.423885115
Atomization enthalpy at 298.15 K (kcal/mol): -1940.6851616291
Atomization free energy at 298.15 K (kcal/mol): -1781.799882829