Molecule SMILES: O=C1OC2CCC1NC2
Rotational constants A, B, C (GHz): 2.50585, 1.72094, 1.70762
Dipole moment mu (Debye): 5.1981
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 926.9013
Zero-point vibrational energy (Hartree): 0.151884
Internal energy at 0 K (Hartree): -439.129362
Internal energy at 298.15 K (Hartree): -439.122341
Enthalpy at 298.15 K (Hartree): -439.121396
Free energy at 298.15 K (Hartree): -439.160763
Heat capacity at 298.15 K (cal/mol K): 28.019
Atomization energy at 0 K (kcal/mol): -1777.8923842861
Atomization energy at 298.15 K (kcal/mol): -1789.484358043
Atomization enthalpy at 298.15 K (kcal/mol): -1799.559642547
Atomization free energy at 298.15 K (kcal/mol): -1654.463246513