Molecule SMILES: CNC(=O)C1CC1C#C
Rotational constants A, B, C (GHz): 2.2918, 1.33138, 0.94332
Dipole moment mu (Debye): 3.3299
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1265.6785
Zero-point vibrational energy (Hartree): 0.145953
Internal energy at 0 K (Hartree): -401.934411
Internal energy at 298.15 K (Hartree): -401.924621
Enthalpy at 298.15 K (Hartree): -401.923677
Free energy at 298.15 K (Hartree): -401.970196
Heat capacity at 298.15 K (cal/mol K): 34.922
Atomization energy at 0 K (kcal/mol): -1792.23472999
Atomization energy at 298.15 K (kcal/mol): -1802.089758835
Atomization enthalpy at 298.15 K (kcal/mol): -1812.165670848
Atomization free energy at 298.15 K (kcal/mol): -1671.812615345