Molecule SMILES: CC1CCNC(=O)O1
Rotational constants A, B, C (GHz): 3.22904, 1.92457, 1.27038
Dipole moment mu (Debye): 5.1723
Isotropic polarizability alpha (Bohr^3): 65.21
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 951.0784
Zero-point vibrational energy (Hartree): 0.143936
Internal energy at 0 K (Hartree): -401.060381
Internal energy at 298.15 K (Hartree): -401.052734
Enthalpy at 298.15 K (Hartree): -401.05179
Free energy at 298.15 K (Hartree): -401.092533
Heat capacity at 298.15 K (cal/mol K): 28.342
Atomization energy at 0 K (kcal/mol): -1638.4542369051
Atomization energy at 298.15 K (kcal/mol): -1648.764209775
Atomization enthalpy at 298.15 K (kcal/mol): -1658.247753292
Atomization free energy at 298.15 K (kcal/mol): -1524.623476796