Molecule SMILES: C1CCC(C1)NC=O
Rotational constants A, B, C (GHz): 4.68583, 1.13823, 1.0682
Dipole moment mu (Debye): 3.7131
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1162.8387
Zero-point vibrational energy (Hartree): 0.167556
Internal energy at 0 K (Hartree): -365.109132
Internal energy at 298.15 K (Hartree): -365.100891
Enthalpy at 298.15 K (Hartree): -365.099947
Free energy at 298.15 K (Hartree): -365.143675
Heat capacity at 298.15 K (cal/mol K): 29.454
Atomization energy at 0 K (kcal/mol): -1805.379161013
Atomization energy at 298.15 K (kcal/mol): -1817.094126534
Atomization enthalpy at 298.15 K (kcal/mol): -1827.763662061
Atomization free energy at 298.15 K (kcal/mol): -1679.933836823