Molecule SMILES: NC(=O)C1CC2CC1C2
Rotational constants A, B, C (GHz): 3.4086, 1.25754, 1.17755
Dipole moment mu (Debye): 3.3038
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1130.4264
Zero-point vibrational energy (Hartree): 0.173696
Internal energy at 0 K (Hartree): -403.178579
Internal energy at 298.15 K (Hartree): -403.17047
Enthalpy at 298.15 K (Hartree): -403.169525
Free energy at 298.15 K (Hartree): -403.211684
Heat capacity at 298.15 K (cal/mol K): 31.678
Atomization energy at 0 K (kcal/mol): -1945.109727588
Atomization energy at 298.15 K (kcal/mol): -1957.79670455
Atomization enthalpy at 298.15 K (kcal/mol): -1969.057981064
Atomization free energy at 298.15 K (kcal/mol): -1809.634927051