Molecule SMILES: O=C1CC2NC1C2C#C
Rotational constants A, B, C (GHz): 4.02984, 1.18334, 1.10022
Dipole moment mu (Debye): 2.0046
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1108.1097
Zero-point vibrational energy (Hartree): 0.125006
Internal energy at 0 K (Hartree): -400.698988
Internal energy at 298.15 K (Hartree): -400.691594
Enthalpy at 298.15 K (Hartree): -400.69065
Free energy at 298.15 K (Hartree): -400.730837
Heat capacity at 298.15 K (cal/mol K): 29.09
Atomization energy at 0 K (kcal/mol): -1644.847298597
Atomization energy at 298.15 K (kcal/mol): -1654.428733518
Atomization enthalpy at 298.15 K (kcal/mol): -1663.318653521
Atomization free energy at 298.15 K (kcal/mol): -1535.3262703