Molecule SMILES: CN1CC1(CO)CCO
Rotational constants A, B, C (GHz): 2.21654, 1.27882, 1.08378
Dipole moment mu (Debye): 1.8995
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1259.3094
Zero-point vibrational energy (Hartree): 0.193192
Internal energy at 0 K (Hartree): -441.445602
Internal energy at 298.15 K (Hartree): -441.435493
Enthalpy at 298.15 K (Hartree): -441.434549
Free energy at 298.15 K (Hartree): -441.480628
Heat capacity at 298.15 K (cal/mol K): 37.695
Atomization energy at 0 K (kcal/mol): -1975.6505906181
Atomization energy at 298.15 K (kcal/mol): -1988.8590275591
Atomization enthalpy at 298.15 K (kcal/mol): -2001.306923592
Atomization free energy at 298.15 K (kcal/mol): -1827.754249426