Molecule SMILES: O=C1C2NC2C=C1C#C
Rotational constants A, B, C (GHz): 3.35996, 1.39797, 1.06498
Dipole moment mu (Debye): 3.7534
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0699
HOMO-LUMO gap (Hartree): 0.1699
Electronic spatial extent r2 (Bohr^2): 1076.4579
Zero-point vibrational energy (Hartree): 0.100858
Internal energy at 0 K (Hartree): -399.510871
Internal energy at 298.15 K (Hartree): -399.503432
Enthalpy at 298.15 K (Hartree): -399.502488
Free energy at 298.15 K (Hartree): -399.542807
Heat capacity at 298.15 K (cal/mol K): 28.493
Atomization energy at 0 K (kcal/mol): -1527.144807958
Atomization energy at 298.15 K (kcal/mol): -1534.920899486
Atomization enthalpy at 298.15 K (kcal/mol): -1542.624827479
Atomization free energy at 298.15 K (kcal/mol): -1431.049334716