Molecule SMILES: N=C1OC2CCC1NC2
Rotational constants A, B, C (GHz): 2.49506, 1.72063, 1.69951
Dipole moment mu (Debye): 4.0253
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 945.8857
Zero-point vibrational energy (Hartree): 0.164102
Internal energy at 0 K (Hartree): -419.228197
Internal energy at 298.15 K (Hartree): -419.221047
Enthalpy at 298.15 K (Hartree): -419.220103
Free energy at 298.15 K (Hartree): -419.259695
Heat capacity at 298.15 K (cal/mol K): 28.91
Atomization energy at 0 K (kcal/mol): -1827.6412978061
Atomization energy at 298.15 K (kcal/mol): -1840.040875646
Atomization enthalpy at 298.15 K (kcal/mol): -1850.709783664
Atomization free energy at 298.15 K (kcal/mol): -1697.535464273