Molecule SMILES: NC(=O)CC1CC2CC12
Rotational constants A, B, C (GHz): 4.00835, 0.90995, 0.85101
Dipole moment mu (Debye): 3.145
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1410.0511
Zero-point vibrational energy (Hartree): 0.171102
Internal energy at 0 K (Hartree): -403.155525
Internal energy at 298.15 K (Hartree): -403.146384
Enthalpy at 298.15 K (Hartree): -403.14544
Free energy at 298.15 K (Hartree): -403.190905
Heat capacity at 298.15 K (cal/mol K): 33.882
Atomization energy at 0 K (kcal/mol): -1930.643135102
Atomization energy at 298.15 K (kcal/mol): -1942.682522776
Atomization enthalpy at 298.15 K (kcal/mol): -1953.944426799
Atomization free energy at 298.15 K (kcal/mol): -1796.59591754