Molecule SMILES: CCN1C(=O)CC12CC2
Rotational constants A, B, C (GHz): 1.94588, 1.65899, 1.02861
Dipole moment mu (Debye): 3.6334
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1223.1368
Zero-point vibrational energy (Hartree): 0.170053
Internal energy at 0 K (Hartree): -403.159654
Internal energy at 298.15 K (Hartree): -403.150435
Enthalpy at 298.15 K (Hartree): -403.149491
Free energy at 298.15 K (Hartree): -403.194309
Heat capacity at 298.15 K (cal/mol K): 34.106
Atomization energy at 0 K (kcal/mol): -1933.234119763
Atomization energy at 298.15 K (kcal/mol): -1945.224561735
Atomization enthalpy at 298.15 K (kcal/mol): -1956.486465758
Atomization free energy at 298.15 K (kcal/mol): -1798.731958176