Molecule SMILES: O=C1NC2CCC(C2)N1
Rotational constants A, B, C (GHz): 2.9055, 1.60156, 1.41317
Dipole moment mu (Debye): 4.258
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 990.3544
Zero-point vibrational energy (Hartree): 0.16444
Internal energy at 0 K (Hartree): -419.276254
Internal energy at 298.15 K (Hartree): -419.26906
Enthalpy at 298.15 K (Hartree): -419.268116
Free energy at 298.15 K (Hartree): -419.307773
Heat capacity at 298.15 K (cal/mol K): 29.424
Atomization energy at 0 K (kcal/mol): -1857.797497819
Atomization energy at 298.15 K (kcal/mol): -1870.1694652631
Atomization enthalpy at 298.15 K (kcal/mol): -1880.838373281
Atomization free energy at 298.15 K (kcal/mol): -1727.704841975