Molecule SMILES: CC1CC11OC(=O)C1N
Rotational constants A, B, C (GHz): 2.64181, 1.28659, 1.09883
Dipole moment mu (Debye): 2.9885
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1178.8351
Zero-point vibrational energy (Hartree): 0.146982
Internal energy at 0 K (Hartree): -439.090143
Internal energy at 298.15 K (Hartree): -439.08119
Enthalpy at 298.15 K (Hartree): -439.080246
Free energy at 298.15 K (Hartree): -439.123791
Heat capacity at 298.15 K (cal/mol K): 33.164
Atomization energy at 0 K (kcal/mol): -1753.2821088151
Atomization energy at 298.15 K (kcal/mol): -1763.661735184
Atomization enthalpy at 298.15 K (kcal/mol): -1773.737647197
Atomization free energy at 298.15 K (kcal/mol): -1631.262983765