Molecule SMILES: N=C(CC1CN1)OC=O
Rotational constants A, B, C (GHz): 2.52916, 1.11292, 0.83028
Dipole moment mu (Debye): 2.3636
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1357.6258
Zero-point vibrational energy (Hartree): 0.135112
Internal energy at 0 K (Hartree): -455.137128
Internal energy at 298.15 K (Hartree): -455.128103
Enthalpy at 298.15 K (Hartree): -455.127159
Free energy at 298.15 K (Hartree): -455.172321
Heat capacity at 298.15 K (cal/mol K): 31.585
Atomization energy at 0 K (kcal/mol): -1634.161447836
Atomization energy at 298.15 K (kcal/mol): -1643.606713304
Atomization enthalpy at 298.15 K (kcal/mol): -1653.089629312
Atomization free energy at 298.15 K (kcal/mol): -1519.489198158