Molecule SMILES: CCC12C(C)C1OC2=N
Rotational constants A, B, C (GHz): 2.07471, 1.5406, 1.21011
Dipole moment mu (Debye): 2.4751
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1163.7506
Zero-point vibrational energy (Hartree): 0.169872
Internal energy at 0 K (Hartree): -403.13204
Internal energy at 298.15 K (Hartree): -403.122786
Enthalpy at 298.15 K (Hartree): -403.121842
Free energy at 298.15 K (Hartree): -403.166141
Heat capacity at 298.15 K (cal/mol K): 34.433
Atomization energy at 0 K (kcal/mol): -1915.9060862371
Atomization energy at 298.15 K (kcal/mol): -1927.8745653941
Atomization enthalpy at 298.15 K (kcal/mol): -1939.136469417
Atomization free energy at 298.15 K (kcal/mol): -1781.0562846641