Molecule SMILES: O=C1C2C3C1NC23C#C
Rotational constants A, B, C (GHz): 4.6294, 1.21944, 1.13001
Dipole moment mu (Debye): 4.0459
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1050.1115
Zero-point vibrational energy (Hartree): 0.100215
Internal energy at 0 K (Hartree): -399.450989
Internal energy at 298.15 K (Hartree): -399.443853
Enthalpy at 298.15 K (Hartree): -399.442909
Free energy at 298.15 K (Hartree): -399.482502
Heat capacity at 298.15 K (cal/mol K): 28.054
Atomization energy at 0 K (kcal/mol): -1489.56831402
Atomization energy at 298.15 K (kcal/mol): -1497.534540775
Atomization enthalpy at 298.15 K (kcal/mol): -1505.238468768
Atomization free energy at 298.15 K (kcal/mol): -1393.207404471