Molecule SMILES: N=C1CC2NC2CO1
Rotational constants A, B, C (GHz): 4.31424, 1.86114, 1.42537
Dipole moment mu (Debye): 3.4354
Isotropic polarizability alpha (Bohr^3): 65.51
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 857.9742
Zero-point vibrational energy (Hartree): 0.133593
Internal energy at 0 K (Hartree): -379.908692
Internal energy at 298.15 K (Hartree): -379.902175
Enthalpy at 298.15 K (Hartree): -379.901231
Free energy at 298.15 K (Hartree): -379.93937
Heat capacity at 298.15 K (cal/mol K): 25.577
Atomization energy at 0 K (kcal/mol): -1531.339705623
Atomization energy at 298.15 K (kcal/mol): -1541.470210919
Atomization enthalpy at 298.15 K (kcal/mol): -1550.360758431
Atomization free energy at 298.15 K (kcal/mol): -1423.217394887