Molecule SMILES: C1CC2(C1)CNC(=O)O2
Rotational constants A, B, C (GHz): 4.04437, 1.17338, 1.08015
Dipole moment mu (Debye): 4.8128
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1152.6475
Zero-point vibrational energy (Hartree): 0.149727
Internal energy at 0 K (Hartree): -439.133376
Internal energy at 298.15 K (Hartree): -439.125708
Enthalpy at 298.15 K (Hartree): -439.124764
Free energy at 298.15 K (Hartree): -439.165813
Heat capacity at 298.15 K (cal/mol K): 29.61
Atomization energy at 0 K (kcal/mol): -1780.411205412
Atomization energy at 298.15 K (kcal/mol): -1791.597180846
Atomization enthalpy at 298.15 K (kcal/mol): -1801.673092859
Atomization free energy at 298.15 K (kcal/mol): -1657.632166963