Molecule SMILES: CC1(O)C2NC1C2C#C
Rotational constants A, B, C (GHz): 3.04266, 1.46243, 1.12135
Dipole moment mu (Debye): 0.9682
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0432
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1101.7476
Zero-point vibrational energy (Hartree): 0.145766
Internal energy at 0 K (Hartree): -401.834163
Internal energy at 298.15 K (Hartree): -401.825571
Enthalpy at 298.15 K (Hartree): -401.824627
Free energy at 298.15 K (Hartree): -401.866721
Heat capacity at 298.15 K (cal/mol K): 33.88
Atomization energy at 0 K (kcal/mol): -1729.328207758
Atomization energy at 298.15 K (kcal/mol): -1739.934992385
Atomization enthalpy at 298.15 K (kcal/mol): -1750.010904398
Atomization free energy at 298.15 K (kcal/mol): -1606.88112157