Molecule SMILES: O=C1NC2CCC(C2)O1
Rotational constants A, B, C (GHz): 2.98448, 1.62193, 1.42841
Dipole moment mu (Debye): 5.2926
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0569
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 967.8156
Zero-point vibrational energy (Hartree): 0.151786
Internal energy at 0 K (Hartree): -439.153463
Internal energy at 298.15 K (Hartree): -439.146471
Enthalpy at 298.15 K (Hartree): -439.145527
Free energy at 298.15 K (Hartree): -439.184939
Heat capacity at 298.15 K (cal/mol K): 28.183
Atomization energy at 0 K (kcal/mol): -1793.015978695
Atomization energy at 298.15 K (kcal/mol): -1804.626150213
Atomization enthalpy at 298.15 K (kcal/mol): -1814.702062226
Atomization free energy at 298.15 K (kcal/mol): -1669.633904097