Molecule SMILES: CC1(CCC1)NC(=O)N
Rotational constants A, B, C (GHz): 3.21416, 1.03369, 0.99623
Dipole moment mu (Debye): 3.3203
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1318.2879
Zero-point vibrational energy (Hartree): 0.182659
Internal energy at 0 K (Hartree): -420.444537
Internal energy at 298.15 K (Hartree): -420.434909
Enthalpy at 298.15 K (Hartree): -420.433965
Free energy at 298.15 K (Hartree): -420.478872
Heat capacity at 298.15 K (cal/mol K): 36.777
Atomization energy at 0 K (kcal/mol): -1963.0539749521
Atomization energy at 298.15 K (kcal/mol): -1975.6756909781
Atomization enthalpy at 298.15 K (kcal/mol): -1987.530591006
Atomization free energy at 298.15 K (kcal/mol): -1821.3574226801