Molecule SMILES: C1CCC(C1)NC(=O)N
Rotational constants A, B, C (GHz): 4.0557, 0.82844, 0.78468
Dipole moment mu (Debye): 3.41
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1536.0312
Zero-point vibrational energy (Hartree): 0.184755
Internal energy at 0 K (Hartree): -420.469077
Internal energy at 298.15 K (Hartree): -420.459536
Enthalpy at 298.15 K (Hartree): -420.458592
Free energy at 298.15 K (Hartree): -420.50604
Heat capacity at 298.15 K (cal/mol K): 34.814
Atomization energy at 0 K (kcal/mol): -1978.453045812
Atomization energy at 298.15 K (kcal/mol): -1991.129355121
Atomization enthalpy at 298.15 K (kcal/mol): -2002.984255149
Atomization free energy at 298.15 K (kcal/mol): -1838.405587192