Molecule SMILES: CC1CCC2NC12C=O
Rotational constants A, B, C (GHz): 2.45982, 1.53989, 1.12352
Dipole moment mu (Debye): 2.4992
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1140.7332
Zero-point vibrational energy (Hartree): 0.171862
Internal energy at 0 K (Hartree): -403.160733
Internal energy at 298.15 K (Hartree): -403.152269
Enthalpy at 298.15 K (Hartree): -403.151325
Free energy at 298.15 K (Hartree): -403.193582
Heat capacity at 298.15 K (cal/mol K): 32.514
Atomization energy at 0 K (kcal/mol): -1933.911201974
Atomization energy at 298.15 K (kcal/mol): -1946.3754132411
Atomization enthalpy at 298.15 K (kcal/mol): -1957.637317264
Atomization free energy at 298.15 K (kcal/mol): -1798.2757591331