Molecule SMILES: CC1OC(C#C)C2NC12
Rotational constants A, B, C (GHz): 3.10063, 1.3171, 1.1071
Dipole moment mu (Debye): 2.9625
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1145.2841
Zero-point vibrational energy (Hartree): 0.147078
Internal energy at 0 K (Hartree): -401.888714
Internal energy at 298.15 K (Hartree): -401.880374
Enthalpy at 298.15 K (Hartree): -401.87943
Free energy at 298.15 K (Hartree): -401.921601
Heat capacity at 298.15 K (cal/mol K): 32.128
Atomization energy at 0 K (kcal/mol): -1763.5594512171
Atomization energy at 298.15 K (kcal/mol): -1774.3243681121
Atomization enthalpy at 298.15 K (kcal/mol): -1784.400280125
Atomization free energy at 298.15 K (kcal/mol): -1641.31881549