Molecule SMILES: CC1CC2CN2C(=O)O1
Rotational constants A, B, C (GHz): 2.6592, 1.63876, 1.11233
Dipole moment mu (Debye): 5.2015
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 1096.0272
Zero-point vibrational energy (Hartree): 0.148838
Internal energy at 0 K (Hartree): -439.110446
Internal energy at 298.15 K (Hartree): -439.10263
Enthalpy at 298.15 K (Hartree): -439.101686
Free energy at 298.15 K (Hartree): -439.142722
Heat capacity at 298.15 K (cal/mol K): 30.167
Atomization energy at 0 K (kcal/mol): -1766.0224240421
Atomization energy at 298.15 K (kcal/mol): -1777.115528144
Atomization enthalpy at 298.15 K (kcal/mol): -1787.191440157
Atomization free energy at 298.15 K (kcal/mol): -1643.142356644