Molecule SMILES: CC1C2C3CC(=O)C1N23
Rotational constants A, B, C (GHz): 2.37668, 1.96472, 1.4712
Dipole moment mu (Debye): 2.741
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 953.3969
Zero-point vibrational energy (Hartree): 0.148904
Internal energy at 0 K (Hartree): -401.935939
Internal energy at 298.15 K (Hartree): -401.928534
Enthalpy at 298.15 K (Hartree): -401.92759
Free energy at 298.15 K (Hartree): -401.967709
Heat capacity at 298.15 K (cal/mol K): 29.217
Atomization energy at 0 K (kcal/mol): -1793.1935637421
Atomization energy at 298.15 K (kcal/mol): -1804.5452015521
Atomization enthalpy at 298.15 K (kcal/mol): -1814.621113565
Atomization free energy at 298.15 K (kcal/mol): -1670.2520004621