Molecule SMILES: CCC1NCC(=O)C1O
Rotational constants A, B, C (GHz): 2.42566, 1.32029, 1.04677
Dipole moment mu (Debye): 2.1939
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1225.2063
Zero-point vibrational energy (Hartree): 0.1709
Internal energy at 0 K (Hartree): -440.303254
Internal energy at 298.15 K (Hartree): -440.294086
Enthalpy at 298.15 K (Hartree): -440.293142
Free energy at 298.15 K (Hartree): -440.337253
Heat capacity at 298.15 K (cal/mol K): 34.45
Atomization energy at 0 K (kcal/mol): -1886.6685594
Atomization energy at 298.15 K (kcal/mol): -1898.690376822
Atomization enthalpy at 298.15 K (kcal/mol): -1909.952280845
Atomization free energy at 298.15 K (kcal/mol): -1751.498728237