Molecule SMILES: O=C1C2NC2C11CCO1
Rotational constants A, B, C (GHz): 2.81069, 1.62425, 1.27904
Dipole moment mu (Debye): 3.4888
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1001.0849
Zero-point vibrational energy (Hartree): 0.124067
Internal energy at 0 K (Hartree): -437.822976
Internal energy at 298.15 K (Hartree): -437.815346
Enthalpy at 298.15 K (Hartree): -437.814402
Free energy at 298.15 K (Hartree): -437.855655
Heat capacity at 298.15 K (cal/mol K): 28.419
Atomization energy at 0 K (kcal/mol): -1585.975031726
Atomization energy at 298.15 K (kcal/mol): -1595.407747014
Atomization enthalpy at 298.15 K (kcal/mol): -1604.297667017
Atomization free energy at 298.15 K (kcal/mol): -1476.718812227