Molecule SMILES: CCCC(CO)N1CC1
Rotational constants A, B, C (GHz): 1.95439, 1.12309, 0.78981
Dipole moment mu (Debye): 2.4822
Isotropic polarizability alpha (Bohr^3): 86.34
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 1556.3749
Zero-point vibrational energy (Hartree): 0.216456
Internal energy at 0 K (Hartree): -405.517811
Internal energy at 298.15 K (Hartree): -405.507293
Enthalpy at 298.15 K (Hartree): -405.506348
Free energy at 298.15 K (Hartree): -405.553786
Heat capacity at 298.15 K (cal/mol K): 38.651
Atomization energy at 0 K (kcal/mol): -2157.2956208481
Atomization energy at 298.15 K (kcal/mol): -2172.0251396051
Atomization enthalpy at 298.15 K (kcal/mol): -2185.658400139
Atomization free energy at 298.15 K (kcal/mol): -1996.8798475971