Molecule SMILES: O=C1NCC2CC2CO1
Rotational constants A, B, C (GHz): 3.37171, 1.38077, 1.07851
Dipole moment mu (Debye): 5.228
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0497
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1107.7205
Zero-point vibrational energy (Hartree): 0.150674
Internal energy at 0 K (Hartree): -439.111088
Internal energy at 298.15 K (Hartree): -439.103439
Enthalpy at 298.15 K (Hartree): -439.102495
Free energy at 298.15 K (Hartree): -439.143413
Heat capacity at 298.15 K (cal/mol K): 29.752
Atomization energy at 0 K (kcal/mol): -1766.42528482
Atomization energy at 298.15 K (kcal/mol): -1777.623182925
Atomization enthalpy at 298.15 K (kcal/mol): -1787.699094938
Atomization free energy at 298.15 K (kcal/mol): -1643.5759653631