Molecule SMILES: CN1CC2CC2C(=O)C1
Rotational constants A, B, C (GHz): 2.36507, 1.62453, 1.07032
Dipole moment mu (Debye): 3.4141
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1159.1488
Zero-point vibrational energy (Hartree): 0.172075
Internal energy at 0 K (Hartree): -403.150804
Internal energy at 298.15 K (Hartree): -403.142541
Enthalpy at 298.15 K (Hartree): -403.141597
Free energy at 298.15 K (Hartree): -403.183626
Heat capacity at 298.15 K (cal/mol K): 32
Atomization energy at 0 K (kcal/mol): -1927.680665113
Atomization energy at 298.15 K (kcal/mol): -1940.2710056891
Atomization enthalpy at 298.15 K (kcal/mol): -1951.532909712
Atomization free energy at 298.15 K (kcal/mol): -1792.028279529