Molecule SMILES: N=CN(CC1CN1)C=O
Rotational constants A, B, C (GHz): 2.4113, 1.13882, 0.84549
Dipole moment mu (Debye): 4.127
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1362.3283
Zero-point vibrational energy (Hartree): 0.148004
Internal energy at 0 K (Hartree): -435.256863
Internal energy at 298.15 K (Hartree): -435.247664
Enthalpy at 298.15 K (Hartree): -435.24672
Free energy at 298.15 K (Hartree): -435.292471
Heat capacity at 298.15 K (cal/mol K): 32.277
Atomization energy at 0 K (kcal/mol): -1697.025299456
Atomization energy at 298.15 K (kcal/mol): -1707.249931102
Atomization enthalpy at 298.15 K (kcal/mol): -1717.325843115
Atomization free energy at 298.15 K (kcal/mol): -1575.87590188